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

• ChemBase编号: 603988
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(sc2c(c1)CN(C(=O)c1c(nc(nc1)N(C)C)C)CC2)C(=O)N(C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCc2c(C1)cc(s2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H23N5O2S/c1-11-13(9-19-18(20-11)22(4)5)16(24)23-7-6-14-12(10-23)8-15(26-14)17(25)21(2)3/h8-9H,6-7,10H2,1-5H3
• InChIKey: XLTUOJIOHAKTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-dimethyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-dimethyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-{[2-(dimethylamino)-4-methylpyrimidin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3726363
• LogD (pH = 7.4): 1.3735906
• Log P: 1.3736027
• 摩尔折射率: 104.1386 cm^3
• 极化性: 37.598736 Å^3
• 极化表面积: 69.64 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: 0.71
• LOG S: -2.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3