N,6-dimethyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 491426
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1=C(C)NC(=O)NC1c1[nH]cnc1C)C
• InChI: InChI=1S/C18H25N7O2/c1-5-6-12-7-13(24-23-12)8-25(4)17(26)14-10(2)21-18(27)22-16(14)15-11(3)19-9-20-15/h7,9,16H,5-6,8H2,1-4H3,(H,19,20)(H,23,24)(H2,21,22,27)
• InChIKey: AKRLPNDBDAUPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N,6-dimethyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.398453
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.366818
• LogD (pH = 7.4): -0.6831518
• Log P: -0.6456408
• 摩尔折射率: 103.0081 cm^3
• 极化性: 38.114334 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.62
• LOG S: -2.44
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 6