4-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 673801
• 分子式: C19H22ClN5
• 平均质量: 355.86448
• 单一同位素质量: 355.15637341
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H22ClN5/c1-12-15-10-14(20)2-3-17(15)23-18(12)11-25-8-5-13(6-9-25)16-4-7-22-19(21)24-16/h2-4,7,10,13,23H,5-6,8-9,11H2,1H3,(H2,21,22,24)
• InChIKey: CIMMOEJYFUHMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.98
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.4296096
• LogD (pH = 7.4): 2.1715407
• Log P: 3.3782938
• 摩尔折射率: 103.1091 cm^3
• 极化性: 39.872208 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.398891
• 质子受体: 4