4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 354533
• 分子式: C21H22ClN5
• 平均质量: 379.88588
• 单一同位素质量: 379.15637341
• SMILES: C1(c2nc(ncc2)NCc2cnccc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCc1cccnc1
• InChI: InChI=1S/C21H22ClN5/c22-18-6-2-1-5-17(18)21(8-12-23-13-9-21)19-7-11-25-20(27-19)26-15-16-4-3-10-24-14-16/h1-7,10-11,14,23H,8-9,12-13,15H2,(H,25,26,27)
• InChIKey: ATVKPSYHENTXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(3-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.618461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.049666025
• LogD (pH = 7.4): 0.82654864
• Log P: 3.2369113
• 摩尔折射率: 120.2361 cm^3
• 极化性: 41.59353 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -1.92
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5