1-[2-ethyl-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine

• ChemBase编号: 733625
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)c1sccc1)CC2)N1CCCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-2-17-20-15-8-12-23(19(24)16-6-5-13-25-16)11-7-14(15)18(21-17)22-9-3-4-10-22/h5-6,13H,2-4,7-12H2,1H3
• InChIKey: VYUQITPEDRIXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethyl-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine
• IUPAC传统名: 1-[2-ethyl-7-(thiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine
• 别名: 2-ethyl-4-pyrrolidin-1-yl-7-(2-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4132495
• LogD (pH = 7.4): 3.6705906
• Log P: 3.6751082
• 摩尔折射率: 102.1178 cm^3
• 极化性: 37.66009 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3