N-(1-hydroxybutan-2-yl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 456615
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccccn1)CO
• InChI: InChI=1S/C17H22N4O4/c1-4-13(11-22)21(10-12-7-5-6-8-18-12)16(24)14-9-15(23)20(3)17(25)19(14)2/h5-9,13,22H,4,10-11H2,1-3H3
• InChIKey: ZFMBLWZVICRVNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32029387
• LogD (pH = 7.4): -0.30286205
• Log P: -0.30263487
• 摩尔折射率: 91.8522 cm^3
• 极化性: 34.868008 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.76
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 6