1-phenyl-2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethan-1-ol

• ChemBase编号: 612256
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12c(ncnc1CCNCC2)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H20N4O/c21-15(12-4-2-1-3-5-12)10-18-16-13-6-8-17-9-7-14(13)19-11-20-16/h1-5,11,15,17,21H,6-10H2,(H,18,19,20)
• InChIKey: RRYQCJCMTVHWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-({5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 1-phenyl-2-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-ylamino}ethanol
• 别名: 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol

理论计算性质

JChem

• Acid pKa: 14.104104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.05609
• LogD (pH = 7.4): -0.95532584
• Log P: 1.1278312
• 摩尔折射率: 84.5395 cm^3
• 极化性: 31.572544 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.2
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4