4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 652268
• 分子式: C20H23ClN6
• 平均质量: 382.88982
• 单一同位素质量: 382.16727245
• SMILES: C1(c2nc(ncc2)NCCc2nc[nH]c2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H23ClN6/c21-17-4-2-1-3-16(17)20(7-11-22-12-8-20)18-6-10-25-19(27-18)24-9-5-15-13-23-14-26-15/h1-4,6,10,13-14,22H,5,7-9,11-12H2,(H,23,26)(H,24,25,27)
• InChIKey: GNNKQTGJTKJQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.42138
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.408669
• LogD (pH = 7.4): 0.17310964
• Log P: 2.6545982
• 摩尔折射率: 119.525 cm^3
• 极化性: 41.077488 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -2.84
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6