N4-(1,2-oxazol-3-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 344486
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1[nH]ccc1)CC2)NCc1nocc1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCc1ccon1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H19N7O2/c18-17-21-13-4-8-24(16(25)14-2-1-6-19-14)7-3-12(13)15(22-17)20-10-11-5-9-26-23-11/h1-2,5-6,9,19H,3-4,7-8,10H2,(H3,18,20,21,22)
• InChIKey: VRKMSYLZHCIMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(1,2-oxazol-3-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(1,2-oxazol-3-ylmethyl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(isoxazol-3-ylmethyl)-7-(1H-pyrrol-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.759259
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5890793
• LogD (pH = 7.4): 0.44917238
• Log P: 0.5180455
• 摩尔折射率: 99.0159 cm^3
• 极化性: 35.07804 Å^3
• 极化表面积: 125.96 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: -1.18
• LOG S: -2.08
• 极化表面积: 125.96 Å^2
• 可自由旋转的化学键: 4