1,3-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 651746
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c(n(nc1)c1ncccc1)C)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H20N6O3/c1-11(13-10-20-24(12(13)2)15-7-5-6-8-19-15)21-17(26)14-9-16(25)23(4)18(27)22(14)3/h5-11H,1-4H3,(H,21,26)
• InChIKey: DDAVXKQHJVDPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.601219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43950722
• LogD (pH = 7.4): 0.43963253
• Log P: 0.43963414
• 摩尔折射率: 100.4863 cm^3
• 极化性: 36.89277 Å^3
• 极化表面积: 100.43 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.9
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 4