N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 765551
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2cc3c(nc2)CCC3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1cnc2c(c1)CCC2)C1CC1
• InChI: InChI=1S/C20H23N5O/c26-20(14-4-5-14)25-7-6-16-18(11-25)23-12-24-19(16)22-10-13-8-15-2-1-3-17(15)21-9-13/h8-9,12,14H,1-7,10-11H2,(H,22,23,24)
• InChIKey: POYFSVPAPSOURY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.08331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1711926
• LogD (pH = 7.4): 1.5664989
• Log P: 1.574821
• 摩尔折射率: 101.1432 cm^3
• 极化性: 37.49021 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.7
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4