(1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol

• ChemBase编号: 418972
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)c1nc(C)nc2c1CCN(CC2)C
• InChI: InChI=1S/C15H24N4O/c1-11-16-14-5-7-18(2)6-4-13(14)15(17-11)19-8-3-12(9-19)10-20/h12,20H,3-10H2,1-2H3
• InChIKey: SWBNPJRAURCOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol
• IUPAC传统名: (1-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-yl)methanol
• 别名: [1-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.428477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5359391
• LogD (pH = 7.4): 0.2978085
• Log P: 1.0919745
• 摩尔折射率: 81.9608 cm^3
• 极化性: 30.387465 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 0.57
• LOG S: -0.69
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2