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

• ChemBase编号: 840524
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N1CCCNCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCNCCC1)c1ccncc1
• InChI: InChI=1S/C19H24N6O/c1-14(26)25-11-5-16-17(13-25)22-18(15-3-7-21-8-4-15)23-19(16)24-10-2-6-20-9-12-24/h3-4,7-8,20H,2,5-6,9-13H2,1H3
• InChIKey: QEAHXGXCUPWUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,4-diazepan-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(1,4-diazepan-1-yl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-4-(1,4-diazepan-1-yl)-2-pyridin-4-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: 1
• LogD (pH = 5.5): -2.3888211
• LogD (pH = 7.4): -1.2139543
• Log P: 0.92157155
• 摩尔折射率: 111.9407 cm^3
• 极化性: 38.740242 Å^3
• 极化表面积: 74.25 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: 1
• Log P: -0.19
• LOG S: -2.92
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2