3-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 335124
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(nc2c(c1NCCC(=O)Nc1c(OC)cccc1)CCNC2)N(C)C
• Canonical SMILES: COc1ccccc1NC(=O)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-25(2)19-23-15-12-20-10-8-13(15)18(24-19)21-11-9-17(26)22-14-6-4-5-7-16(14)27-3/h4-7,20H,8-12H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: UZAJPXMYAACSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N-(2-methoxyphenyl)propanamide
• 别名: 3-{[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.452386
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.75736934
• LogD (pH = 7.4): 0.9676123
• Log P: 1.5751369
• 摩尔折射率: 109.1641 cm^3
• 极化性: 39.582882 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7