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

• ChemBase编号: 575975
• 分子式: C21H26ClN5O
• 平均质量: 399.91704
• 单一同位素质量: 399.18258816
• SMILES: C1(CC1)(C(=O)NCC1CN(c2nc(nc(c2)C)N)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H26ClN5O/c1-14-11-18(26-20(23)25-14)27-10-2-3-15(13-27)12-24-19(28)21(8-9-21)16-4-6-17(22)7-5-16/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,24,28)(H2,23,25,26)
• InChIKey: TUHOLLHSQYYEQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropane-1-carboxamide
• 别名: N-{[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]methyl}-1-(4-chlorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.717618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4971527
• LogD (pH = 7.4): 2.6331098
• Log P: 3.339308
• 摩尔折射率: 113.0471 cm^3
• 极化性: 42.210327 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.45
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5