2-methyl-4-(piperidin-4-yl)-6-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine

• ChemBase编号: 645680
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(N2C(c3c([nH]cn3)CC2)c2cnccc2)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C21H25N7/c1-14-26-18(15-4-8-22-9-5-15)11-19(27-14)28-10-6-17-20(25-13-24-17)21(28)16-3-2-7-23-12-16/h2-3,7,11-13,15,21-22H,4-6,8-10H2,1H3,(H,24,25)
• InChIKey: OAEBWFFSGCPSSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(piperidin-4-yl)-6-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-(piperidin-4-yl)-6-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidine
• 别名: 5-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.930527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6195912
• LogD (pH = 7.4): -0.8679785
• Log P: 1.6726778
• 摩尔折射率: 109.6556 cm^3
• 极化性: 41.17808 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -0.89
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3