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

• ChemBase编号: 374461
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C21H20N6O2/c1-13-17(19(26-21(29)25-13)15-8-5-9-22-10-15)20(28)23-11-16-12-24-27-18(16)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3,(H,23,28)(H,24,27)(H2,25,26,29)
• InChIKey: BJOBJQDNKGCLTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.60194
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.701051
• LogD (pH = 7.4): 0.76417536
• Log P: 0.76506084
• 摩尔折射率: 109.5424 cm^3
• 极化性: 42.243248 Å^3
• 极化表面积: 111.8 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: 4
• Log P: 1.47
• LOG S: -1.99
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5