N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 600396
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cc2c(s1)CCC(C2)C)C
• InChI: InChI=1S/C17H22N4OS/c1-11-4-5-14-13(6-11)7-15(23-14)16(22)21(3)10-12-8-19-17(18-2)20-9-12/h7-9,11H,4-6,10H2,1-3H3,(H,18,19,20)
• InChIKey: KOOZVBXLZAFNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N,5-dimethyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0067
• LogD (pH = 7.4): 3.0083382
• Log P: 3.0083592
• 摩尔折射率: 95.2053 cm^3
• 极化性: 34.6277 Å^3
• 极化表面积: 58.12 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: 2.71
• LOG S: -3.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4