7-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 379772
• Molecular Formular: C17H18ClN7O
• Molecular Mass: 371.82412
• Monoisotopic Mass: 371.12613591
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2c(c(ncn2)N(C)C)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C17H18ClN7O/c1-10-6-19-16-13(18)14(22-25(16)7-10)17(26)24-5-4-11-12(8-24)20-9-21-15(11)23(2)3/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: JOJZYYQKWGOEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: 7-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0582645
• LogD (pH = 7.4): 2.0788372
• Log P: 2.079106
• Molar Refractivity: 110.9258 cm^3
• Polarizability: 36.42305 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.01
• LOG S: -3.21
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2