1-methyl-2,4-dioxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 472993
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C17H20N4O4/c1-20-11-14(15(22)19-17(20)24)16(23)21(10-13-3-2-8-25-13)9-12-4-6-18-7-5-12/h4-7,11,13H,2-3,8-10H2,1H3,(H,19,22,24)
• InChIKey: IUCUBGMCULAXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dioxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 1-methyl-2,4-dioxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: 1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.97606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5883165
• LogD (pH = 7.4): -0.49143884
• Log P: -0.4785726
• 摩尔折射率: 89.2663 cm^3
• 极化性: 34.2226 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -1.89
• LOG S: -0.11
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 5