N,N-dimethyl-5-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 794055
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(sc2c(c1)CN(C(=O)c1cc3ncn(c3cc1)C)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)C(=O)c1ccc2c(c1)ncn2C)C
• InChI: InChI=1S/C19H20N4O2S/c1-21(2)19(25)17-9-13-10-23(7-6-16(13)26-17)18(24)12-4-5-15-14(8-12)20-11-22(15)3/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: ZKSJERDCVDCWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(1-methyl-1,3-benzodiazole-5-carbonyl)-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N,N-dimethyl-5-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8184208
• LogD (pH = 7.4): 1.8878641
• Log P: 1.8888474
• 摩尔折射率: 102.3154 cm^3
• 极化性: 38.816372 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2