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

• ChemBase编号: 496338
• 分子式: C20H23ClN6
• 平均质量: 382.88982
• 单一同位素质量: 382.16727245
• SMILES: C1(c2nc(ncc2)NCCn2cncc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCn1cncc1
• InChI: InChI=1S/C20H23ClN6/c21-17-4-2-1-3-16(17)20(6-9-22-10-7-20)18-5-8-24-19(26-18)25-12-14-27-13-11-23-15-27/h1-5,8,11,13,15,22H,6-7,9-10,12,14H2,(H,24,25,26)
• InChIKey: QAIBZBDOOURIFI-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-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-[2-(imidazol-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-[2-(1H-imidazol-1-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.133289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1089559
• LogD (pH = 7.4): 0.16018783
• Log P: 2.6370375
• 摩尔折射率: 119.7209 cm^3
• 极化性: 41.07358 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 2.24
• LOG S: -2.9
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6