7-(4-methyl-1H-imidazole-2-carbonyl)-N-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 762206
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCc2c(ncnc2CC1)NC1CCOC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCc2c(CC1)ncnc2NC1COCC1
• InChI: InChI=1S/C17H22N6O2/c1-11-8-18-16(21-11)17(24)23-5-2-13-14(3-6-23)19-10-20-15(13)22-12-4-7-25-9-12/h8,10,12H,2-7,9H2,1H3,(H,18,21)(H,19,20,22)
• InChIKey: ADVDAWWCDTZJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methyl-1H-imidazole-2-carbonyl)-N-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(4-methyl-1H-imidazole-2-carbonyl)-N-(oxolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(4-methyl-1H-imidazol-2-yl)carbonyl]-N-(tetrahydrofuran-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 11.24233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.26446062
• LogD (pH = 7.4): -0.21129952
• Log P: -0.21051882
• 摩尔折射率: 94.8344 cm^3
• 极化性: 34.71256 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.79
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3