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

• ChemBase编号: 570578
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(sc2c(c1)CN(C(=O)c1cnc(nc1)C1CC1)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1)CN(CC2)C(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C18H20N4O2S/c1-21(2)18(24)15-7-12-10-22(6-5-14(12)25-15)17(23)13-8-19-16(20-9-13)11-3-4-11/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: GYLJRVDWKLNMJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6100281
• LogD (pH = 7.4): 1.6100348
• Log P: 1.610035
• 摩尔折射率: 97.1961 cm^3
• 极化性: 35.72657 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.68
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3