6-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase ID: 662748
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(c2c3c(ncn2)CCC3)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C20H25N7O/c1-21-20-24-16-7-10-27(18-13-5-4-6-15(13)22-12-23-18)11-14(16)17(25-20)19(28)26-8-2-3-9-26/h12H,2-11H2,1H3,(H,21,24,25)
• InChIKey: JGCPUAYFQYCTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC Traditional name: 6-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-methyl-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• Synonyms: 6-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-methyl-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060713
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4438657
• LogD (pH = 7.4): 1.7402033
• Log P: 1.7457174
• Molar Refractivity: 110.1111 cm^3
• Polarizability: 39.326977 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -3.07
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 3