1-methyl-4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane

• ChemBase编号: 541263
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(N3CCN(CCC3)C)ncnc1CN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CN1CCCN(CC1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-23-7-3-8-24(11-10-23)18-16-5-9-25(13-17(16)21-14-22-18)19(26)15-4-2-6-20-12-15/h2,4,6,12,14H,3,5,7-11,13H2,1H3
• InChIKey: NBSNMGLEZLTVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1,4-diazepane
• 别名: 4-(4-methyl-1,4-diazepan-1-yl)-7-(pyridin-3-ylcarbonyl)-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): -2.0706918
• LogD (pH = 7.4): -0.2846019
• Log P: 0.58546966
• 摩尔折射率: 102.4948 cm^3
• 极化性: 37.846607 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: -0.7
• LOG S: -2.48
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2