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

• ChemBase编号: 561077
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c12c(ncnc1CCNCC2)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N4OS/c21-10-12(8-13-2-1-7-22-13)9-18-16-14-3-5-17-6-4-15(14)19-11-20-16/h1-2,7,11-12,17,21H,3-6,8-10H2,(H,18,19,20)
• InChIKey: LEYOGADUTFRQSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8104157
• LogD (pH = 7.4): -0.7096257
• Log P: 1.3741283
• 摩尔折射率: 91.2784 cm^3
• 极化性: 33.84169 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.77
• LOG S: -1.17
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6