4,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 767976
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1=C(NC(=O)NC1C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C14H18N6O2S/c1-7-11(8(2)17-13(22)16-7)12(21)15-5-4-10-6-20-14(18-10)23-9(3)19-20/h6-7H,4-5H2,1-3H3,(H,15,21)(H2,16,17,22)
• InChIKey: DXHGPHMRUGIWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.609181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.47455442
• LogD (pH = 7.4): -0.47123572
• Log P: -0.47119084
• 摩尔折射率: 107.5527 cm^3
• 极化性: 32.138325 Å^3
• 极化表面积: 100.42 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: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.83
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 4