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

• ChemBase编号: 516824
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(nc(cc(n1)C)NCc1cc2c(nc1)CCC2)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2cnc3c(c2)CCC3)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5/c1-13-8-18(24-19(23-13)16-5-3-7-20-12-16)22-11-14-9-15-4-2-6-17(15)21-10-14/h3,5,7-10,12H,2,4,6,11H2,1H3,(H,22,23,24)
• InChIKey: SXJNTWQETDRMFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.971205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0170534
• LogD (pH = 7.4): 2.8986573
• Log P: 2.9191551
• 摩尔折射率: 105.9884 cm^3
• 极化性: 36.003124 Å^3
• 极化表面积: 63.59 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: 2.7
• LOG S: -2.52
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4