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

• ChemBase编号: 457379
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C17H20N6O/c24-15-4-8-23(9-7-20-15)17-13-3-6-19-11-14(13)21-16(22-17)12-2-1-5-18-10-12/h1-2,5,10,19H,3-4,6-9,11H2,(H,20,24)
• InChIKey: MWOVYIWKGKRXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8583714
• LogD (pH = 7.4): -0.09499527
• Log P: 0.69320565
• 摩尔折射率: 102.2879 cm^3
• 极化性: 34.98425 Å^3
• 极化表面积: 83.04 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: 2
• Log P: -1.92
• LOG S: -1.24
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2