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

• ChemBase编号: 518279
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1nc(CC)nc2c1CCNCC2
• InChI: InChI=1S/C18H26N4OS/c1-2-17-21-16-4-7-19-6-3-15(16)18(22-17)20-10-14(11-23)9-13-5-8-24-12-13/h5,8,12,14,19,23H,2-4,6-7,9-11H2,1H3,(H,20,21,22)
• InChIKey: CSBKCAWUFDGAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.420019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8821635
• LogD (pH = 7.4): 0.34165823
• Log P: 2.4700043
• 摩尔折射率: 100.5916 cm^3
• 极化性: 37.438732 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.08
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 7