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

• ChemBase编号: 560419
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(nc2c(c1NCCC(=O)N)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: NC(=O)CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C17H20N6O2/c1-11(24)23-9-5-13-14(10-23)21-16(12-2-6-19-7-3-12)22-17(13)20-8-4-15(18)25/h2-3,6-7H,4-5,8-10H2,1H3,(H2,18,25)(H,20,21,22)
• InChIKey: BSVSGNVJKRCKND-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]amino}propanamide
• IUPAC传统名: 3-{[7-acetyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N~3~-(7-acetyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.7381115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32484442
• LogD (pH = 7.4): -0.29402086
• Log P: -0.29361436
• 摩尔折射率: 104.6913 cm^3
• 极化性: 35.48804 Å^3
• 极化表面积: 114.1 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: 2
• Log P: -1.62
• LOG S: -1.61
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 5