2-[(dimethylcarbamoyl)amino]-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide

• ChemBase编号: 651827
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(NCC(=O)NCc1c(N(CCc2ncccc2)C)nccc1)N(C)C
• Canonical SMILES: O=C(NCc1cccnc1N(CCc1ccccn1)C)CNC(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-24(2)19(27)23-14-17(26)22-13-15-7-6-11-21-18(15)25(3)12-9-16-8-4-5-10-20-16/h4-8,10-11H,9,12-14H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: OFWHUBPWVVUUJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.560914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7283989
• LogD (pH = 7.4): 0.2060873
• Log P: 0.23649849
• 摩尔折射率: 104.4669 cm^3
• 极化性: 39.326134 Å^3
• 极化表面积: 90.46 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: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.21
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8