2-amino-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 526125
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nc(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)cc(n1)C(C)C)N
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C20H26ClN5O/c1-13(2)17-10-18(25-20(22)24-17)19(27)23-16-4-3-9-26(12-16)11-14-5-7-15(21)8-6-14/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H,23,27)(H2,22,24,25)
• InChIKey: UPJZTDWHXDFLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-isopropyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.224637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0502434
• LogD (pH = 7.4): 3.4055588
• Log P: 3.5473814
• 摩尔折射率: 109.4124 cm^3
• 极化性: 41.2735 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.53
• LOG S: -4.68
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4