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

• ChemBase编号: 390242
• 分子式: C16H18N8O2S
• 平均质量: 386.43152
• 单一同位素质量: 386.12734286
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1=C(NC(=O)NC1c1c(nc[nH]1)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCc1nc2n(c1)nc(s2)C)C
• InChI: InChI=1S/C16H18N8O2S/c1-7-11(13(22-15(26)20-7)12-8(2)18-6-19-12)14(25)17-4-10-5-24-16(21-10)27-9(3)23-24/h5-6,13H,4H2,1-3H3,(H,17,25)(H,18,19)(H2,20,22,26)
• InChIKey: HGEATVFNANLEIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.247106
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1303906
• LogD (pH = 7.4): -1.4451704
• Log P: -1.4076371
• 摩尔折射率: 120.1411 cm^3
• 极化性: 36.659786 Å^3
• 极化表面积: 129.1 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: 5
• 质子供体: 4
• Log P: -0.56
• LOG S: -2.85
• 极化表面积: 129.1 Å^2
• 可自由旋转的化学键: 4