1-[2-(pyridin-4-yl)-4-{[2-(1H-pyrrol-1-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 734563
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(nc2c(c1NCCn1cccc1)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCn1cccc1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-15(27)26-12-6-17-18(14-26)23-19(16-4-7-21-8-5-16)24-20(17)22-9-13-25-10-2-3-11-25/h2-5,7-8,10-11H,6,9,12-14H2,1H3,(H,22,23,24)
• InChIKey: GGGQCGNALKMMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)-4-{[2-(1H-pyrrol-1-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(pyridin-4-yl)-4-{[2-(pyrrol-1-yl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-pyridin-4-yl-N-[2-(1H-pyrrol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.95
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8069524
• LogD (pH = 7.4): 1.8371563
• Log P: 1.8375543
• 摩尔折射率: 115.8296 cm^3
• 极化性: 39.63974 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.46
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5