N,1,3-trimethyl-2,6-dioxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 756915
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-20(17(25)15-11-16(24)22(3)18(26)21(15)2)12-13-6-4-7-14(10-13)23-9-5-8-19-23/h4-11H,12H2,1-3H3
• InChIKey: LVCFMCCBGAJVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-2,6-dioxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-2,6-dioxo-N-[3-(1H-pyrazol-1-yl)benzyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6703315
• LogD (pH = 7.4): 0.67038804
• Log P: 0.67038876
• 摩尔折射率: 97.6579 cm^3
• 极化性: 36.65075 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 1.03
• LOG S: -2.66
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 4