5-{2-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 775659
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCc2c(nc(nc2CC1)C)NC1CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCc2c(CC1)nc(nc2NC1CC1)C
• InChI: InChI=1S/C17H22N6O3/c1-9-18-12-5-7-23(14(24)8-13-16(25)22-17(26)21-13)6-4-11(12)15(19-9)20-10-2-3-10/h10,13H,2-8H2,1H3,(H,18,19,20)(H2,21,22,25,26)
• InChIKey: RVGYTBNIUXBZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(cyclopropylamino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(cyclopropylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(cyclopropylamino)-2-methyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.61913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8134399
• LogD (pH = 7.4): -0.42262307
• Log P: -0.41175875
• 摩尔折射率: 94.2976 cm^3
• 极化性: 35.09009 Å^3
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.45
• LOG S: -2.74
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 4