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

• ChemBase编号: 365676
• 分子式: C21H28ClN5
• 平均质量: 385.93352
• 单一同位素质量: 385.2033236
• SMILES: C1(c2nc(ncc2)NCCN2CCCC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NCCN1CCCC1
• InChI: InChI=1S/C21H28ClN5/c22-18-6-2-1-5-17(18)21(8-11-23-12-9-21)19-7-10-24-20(26-19)25-13-16-27-14-3-4-15-27/h1-2,5-7,10,23H,3-4,8-9,11-16H2,(H,24,25,26)
• InChIKey: BEKBQTYQFGOJKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.980307
• LogD (pH = 7.4): -0.438337
• Log P: 3.1545527
• 摩尔折射率: 123.3405 cm^3
• 极化性: 42.907604 Å^3
• 极化表面积: 53.08 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: 3.21
• LOG S: -3.75
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6