7-(1-aminocyclobutanecarbonyl)-N4-(2-ethoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 453019
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(c2c(nc1N)CCN(C(=O)C1(N)CCC1)CC2)NCCOCC
• Canonical SMILES: CCOCCNc1nc(N)nc2c1CCN(CC2)C(=O)C1(N)CCC1
• InChI: InChI=1S/C17H28N6O2/c1-2-25-11-8-20-14-12-4-9-23(15(24)17(19)6-3-7-17)10-5-13(12)21-16(18)22-14/h2-11,19H2,1H3,(H3,18,20,21,22)
• InChIKey: JUMRRICCGYTFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-aminocyclobutanecarbonyl)-N4-(2-ethoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: 7-(1-aminocyclobutanecarbonyl)-N4-(2-ethoxyethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: 7-[(1-aminocyclobutyl)carbonyl]-N~4~-(2-ethoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.718372
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.8349752
• LogD (pH = 7.4): -1.1903777
• Log P: 0.017478373
• 摩尔折射率: 99.1805 cm^3
• 极化性: 36.748787 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.35
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6