6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 502787
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: Nc1ncc(cn1)CN(c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C20H23N7O/c1-27(14-15-11-25-20(21)26-12-15)18-8-7-16(13-24-18)19(28)23-10-4-6-17-5-2-3-9-22-17/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,23,28)(H2,21,25,26)
• InChIKey: NRMRYHUVOKOZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(2-aminopyrimidin-5-yl)methyl](methyl)amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.608685
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1603402
• LogD (pH = 7.4): 1.2952771
• Log P: 1.2971605
• 摩尔折射率: 109.9295 cm^3
• 极化性: 40.252186 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.0
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 8