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

• ChemBase编号: 846770
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H18N4O4/c21-14-13(8-18-16(23)19-14)15(22)20(10-12-5-3-7-24-12)9-11-4-1-2-6-17-11/h1-2,4,6,8,12H,3,5,7,9-10H2,(H2,18,19,21,23)
• InChIKey: LFWVJDWRGLCQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6385931
• LogD (pH = 7.4): -0.6323114
• Log P: -0.6207768
• 摩尔折射率: 83.8474 cm^3
• 极化性: 32.394993 Å^3
• 极化表面积: 100.63 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: 2
• Log P: -1.4
• LOG S: -0.42
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 5