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

• ChemBase编号: 365119
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(nc2c1CCN(C(=O)C1NCC=C1)CC2)N)NC1CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1CC1)N)C1C=CCN1
• InChI: InChI=1S/C16H22N6O/c17-16-20-12-6-9-22(15(23)13-2-1-7-18-13)8-5-11(12)14(21-16)19-10-3-4-10/h1-2,10,13,18H,3-9H2,(H3,17,19,20,21)
• InChIKey: NMEUMXAKYAFTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-7-(2,5-dihydro-1H-pyrrole-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopropyl-7-(2,5-dihydro-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: 16.719511
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.185793
• LogD (pH = 7.4): -1.7608452
• Log P: 0.035157524
• 摩尔折射率: 91.6171 cm^3
• 极化性: 33.23171 Å^3
• 极化表面积: 96.17 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: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.6
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3