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

• ChemBase编号: 731565
• 分子式: C20H23ClN6
• 平均质量: 382.88982
• 单一同位素质量: 382.16727245
• SMILES: C1(c2nc(ncc2)NCCn2nccc2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCn1cccn1
• InChI: InChI=1S/C20H23ClN6/c21-17-5-2-1-4-16(17)20(7-11-22-12-8-20)18-6-10-23-19(26-18)24-13-15-27-14-3-9-25-27/h1-6,9-10,14,22H,7-8,11-13,15H2,(H,23,24,26)
• InChIKey: RRUPMKKFDGOMQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25470772
• LogD (pH = 7.4): 0.5502287
• Log P: 2.9596915
• 摩尔折射率: 130.7728 cm^3
• 极化性: 41.067753 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: 2.62
• LOG S: -3.22
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6