2-cyclopropyl-N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 730712
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)NC(=O)c1cnc([nH]c1=O)C1CC1)NC1CC1
• InChI: InChI=1S/C18H25N5O3/c24-15(20-12-3-4-12)10-23-7-5-13(6-8-23)21-17(25)14-9-19-16(11-1-2-11)22-18(14)26/h9,11-13H,1-8,10H2,(H,20,24)(H,21,25)(H,19,22,26)
• InChIKey: DUJVXHCJCHVCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.956066
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0545094
• LogD (pH = 7.4): -1.566908
• Log P: -1.4446849
• 摩尔折射率: 95.0079 cm^3
• 极化性: 36.6643 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -1.24
• LOG S: -2.07
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6