3-{[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N,N-dimethylpropanamide

• ChemBase编号: 718705
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(nc2c(c1NCCC(=O)N(C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: O=C(N(C)C)CCNc1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C19H24N6O2/c1-13(26)25-10-7-15-16(12-25)22-18(14-5-4-8-20-11-14)23-19(15)21-9-6-17(27)24(2)3/h4-5,8,11H,6-7,9-10,12H2,1-3H3,(H,21,22,23)
• InChIKey: WIQPVQSXBNABLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-acetyl-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{[7-acetyl-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-N,N-dimethylpropanamide
• 别名: N~3~-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-dimethyl-beta-alaninamide

理论计算性质

JChem

• 摩尔折射率: 114.4847 cm^3
• 极化性: 39.164272 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.482718
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15357694
• LogD (pH = 7.4): 0.17724964
• Log P: 0.17755938

Provided by Chembridge

• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.38