2-cyclopropyl-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 334901
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C17H16N4O2S2/c1-21(8-11-9-25-16(19-11)13-3-2-6-24-13)17(23)12-7-18-14(10-4-5-10)20-15(12)22/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,20,22)
• InChIKey: PBJVWSSBPXSCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.947155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7648567
• LogD (pH = 7.4): 1.7542744
• Log P: 1.765021
• 摩尔折射率: 105.7291 cm^3
• 极化性: 36.973038 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.73
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5