N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 468521
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c(CNC(=O)c2cnc(nc2)NC)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H23N7O/c1-21-20-25-13-16(14-26-20)19(28)24-12-15-6-5-10-23-18(15)27(2)11-8-17-7-3-4-9-22-17/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,24,28)(H,21,25,26)
• InChIKey: UTEPIJICVGCFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: 2-(methylamino)-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.654125
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3452562
• LogD (pH = 7.4): 1.2797947
• Log P: 1.3102033
• 摩尔折射率: 110.6679 cm^3
• 极化性: 40.179974 Å^3
• 极化表面积: 95.93 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: 0.74
• LOG S: -1.28
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 8