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

• ChemBase编号: 529644
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C19H24N6O2/c1-13(26)25-11-6-15-16(12-25)22-18(14-4-8-21-9-5-14)23-19(15)24(3)10-7-17(27)20-2/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,20,27)
• InChIKey: CMLJZFWWESWKPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56169134
• LogD (pH = 7.4): 0.5874266
• Log P: 0.58776397
• 摩尔折射率: 113.8228 cm^3
• 极化性: 39.162174 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.59
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5