2-cyclopropyl-N-ethyl-N-[2-(morpholin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 821901
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(CCN1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc([nH]c1=O)C1CC1)CCN1CCOCC1
• InChI: InChI=1S/C16H24N4O3/c1-2-20(6-5-19-7-9-23-10-8-19)16(22)13-11-17-14(12-3-4-12)18-15(13)21/h11-12H,2-10H2,1H3,(H,17,18,21)
• InChIKey: CSYNAFSOAMEHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-ethyl-N-[2-(morpholin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-ethyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-ethyl-N-(2-morpholin-4-ylethyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2876992
• LogD (pH = 7.4): -0.39599192
• Log P: -0.3446831
• 摩尔折射率: 86.281 cm^3
• 极化性: 33.17436 Å^3
• 极化表面积: 74.24 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: -1.2
• LOG S: -1.82
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6