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

• ChemBase编号: 768718
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1cc2c(nc1)CCC2)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C19H25N5O2S/c1-27(25,26)17-12-23-19(24-18(17)15-5-3-7-20-11-15)22-10-13-8-14-4-2-6-16(14)21-9-13/h8-9,12,15,20H,2-7,10-11H2,1H3,(H,22,23,24)
• InChIKey: KLLOHWIKPHGZEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.550464
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6953025
• LogD (pH = 7.4): -1.0675122
• Log P: 0.82086587
• 摩尔折射率: 106.6479 cm^3
• 极化性: 40.782055 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: 0.08
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5