3-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 751246
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N1CCc2c(nc(nc2CC1)C)NC1CC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H23N5O2/c1-12-20-16-8-11-24(19(26)15-4-3-9-23(2)18(15)25)10-7-14(16)17(21-12)22-13-5-6-13/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: PPJAJSFEAZQNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1-methylpyridin-2-one
• 别名: 3-{[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.571074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57403153
• LogD (pH = 7.4): 0.9675379
• Log P: 0.97581017
• 摩尔折射率: 101.7385 cm^3
• 极化性: 36.987385 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.29
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3