2,4-dioxo-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 402229
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C15H22N4O4/c20-13(12-8-16-15(22)18-14(12)21)17-10-3-5-19(6-4-10)9-11-2-1-7-23-11/h8,10-11H,1-7,9H2,(H,17,20)(H2,16,18,21,22)
• InChIKey: QGPFKFAXXHMRPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.129956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3663464
• LogD (pH = 7.4): -2.6482282
• Log P: -1.8615271
• 摩尔折射率: 82.4683 cm^3
• 极化性: 31.87336 Å^3
• 极化表面积: 99.77 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: 5
• 质子供体: 3
• Log P: -1.29
• LOG S: -1.76
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 4