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

• ChemBase编号: 669240
• 分子式: C19H30N4O5
• 平均质量: 394.4653
• 单一同位素质量: 394.22162008
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1c[nH]c(=O)[nH]c1=O)CC1CCCO1
• InChI: InChI=1S/C19H30N4O5/c1-27-10-8-22-6-4-14(5-7-22)12-23(13-15-3-2-9-28-15)18(25)16-11-20-19(26)21-17(16)24/h11,14-15H,2-10,12-13H2,1H3,(H2,20,21,24,26)
• InChIKey: IMARVAUWKQZHQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.208304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.873686
• LogD (pH = 7.4): -2.219576
• Log P: -1.3001026
• 摩尔折射率: 103.2265 cm^3
• 极化性: 39.922794 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.38
• 极化表面积: 107.73 Å^2
• 可自由旋转的化学键: 8