1-[4-(4-methyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 648000
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-15(27)26-11-7-16-18(14-26)22-19(17-6-3-4-8-21-17)23-20(16)25-10-5-9-24(2)12-13-25/h3-4,6,8H,5,7,9-14H2,1-2H3
• InChIKey: AVVKZQAEBQFSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1259251
• LogD (pH = 7.4): 0.66145366
• Log P: 1.7166405
• 摩尔折射率: 116.8634 cm^3
• 极化性: 40.590225 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.33
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2