4-(morpholin-4-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 657929
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc(nc2c1CCN(C(=O)c1[nH]ccc1)CC2)N)N1CCOCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCOCC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H22N6O2/c18-17-20-13-4-7-23(16(24)14-2-1-5-19-14)6-3-12(13)15(21-17)22-8-10-25-11-9-22/h1-2,5,19H,3-4,6-11H2,(H2,18,20,21)
• InChIKey: HFLMTZVCGIYHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-7-(1H-pyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-morpholin-4-yl-7-(1H-pyrrol-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 13.75932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2589557
• LogD (pH = 7.4): 0.70929277
• Log P: 0.7643204
• 摩尔折射率: 96.7928 cm^3
• 极化性: 34.963524 Å^3
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.72
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 2