N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 407280
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: n1c(c(cnc1NCc1cc2c(nc1)CCC2)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C17H20FN5O/c18-14-11-21-17(22-16(14)23-4-6-24-7-5-23)20-10-12-8-13-2-1-3-15(13)19-9-12/h8-9,11H,1-7,10H2,(H,20,21,22)
• InChIKey: OJNPABKOYQPVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.014118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6842669
• LogD (pH = 7.4): 2.2060754
• Log P: 2.2164047
• 摩尔折射率: 91.8082 cm^3
• 极化性: 33.032097 Å^3
• 极化表面积: 63.17 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: 2.21
• LOG S: -2.19
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 4