4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 665322
• 分子式: C21H28ClN5
• 平均质量: 385.93352
• 单一同位素质量: 385.2033236
• SMILES: n1c(N2CCC(C3CN(Cc4ccc(Cl)cc4)CC3)CC2)cc(nc1N)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H28ClN5/c1-15-12-20(25-21(23)24-15)27-10-7-17(8-11-27)18-6-9-26(14-18)13-16-2-4-19(22)5-3-16/h2-5,12,17-18H,6-11,13-14H2,1H3,(H2,23,24,25)
• InChIKey: MNPQUXCKURRYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-{4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2411208
• LogD (pH = 7.4): 1.4820285
• Log P: 3.8074467
• 摩尔折射率: 113.8068 cm^3
• 极化性: 42.51354 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.022774

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.22
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4