1-ethoxy-3-({2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol

• ChemBase编号: 579192
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCC(O)COCC
• Canonical SMILES: CCOCC(CNc1nc(nc2c1CCNCC2)c1ccccc1)O
• InChI: InChI=1S/C19H26N4O2/c1-2-25-13-15(24)12-21-19-16-8-10-20-11-9-17(16)22-18(23-19)14-6-4-3-5-7-14/h3-7,15,20,24H,2,8-13H2,1H3,(H,21,22,23)
• InChIKey: BZWXIMNEBJUBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethoxy-3-({2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• IUPAC传统名: 1-ethoxy-3-({2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)propan-2-ol
• 别名: 1-ethoxy-3-[(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.090746
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2124907
• LogD (pH = 7.4): -0.028625783
• Log P: 2.086337
• 摩尔折射率: 111.1301 cm^3
• 极化性: 38.47371 Å^3
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -1.64
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7