1-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 823050
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1c(nc2c(c1NCc1n[nH]c3c1CCC3)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1n[nH]c2c1CCC2)N(C)C
• InChI: InChI=1S/C18H25N7O/c1-11(26)25-8-7-13-16(10-25)20-18(24(2)3)21-17(13)19-9-15-12-5-4-6-14(12)22-23-15/h4-10H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: XTYRQOGPXVMUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412153
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.52198344
• LogD (pH = 7.4): 1.0610884
• Log P: 1.0753607
• Molar Refractivity: 103.896 cm^3
• Polarizability: 37.088245 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.58
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4