N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 617158
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23N3O2S/c1-11-4-5-15-14(8-11)10-16(24-15)17(22)19-6-7-21-13(3)9-12(2)20-18(21)23/h9-11H,4-8H2,1-3H3,(H,19,22)
• InChIKey: WPEIYVHIVHYUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.635181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6960485
• LogD (pH = 7.4): 2.6960487
• Log P: 2.6960487
• 摩尔折射率: 97.194 cm^3
• 极化性: 35.870373 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4