N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 375442
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(c1c(ncnc1)CCC)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C18H27N5O2/c1-2-3-16-15(10-19-12-20-16)18(25)22-14-6-8-23(9-7-14)11-17(24)21-13-4-5-13/h10,12-14H,2-9,11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: WOGWRDIOJLWYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide
• 别名: N-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.300699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8268105
• LogD (pH = 7.4): -0.39191175
• Log P: -0.21238607
• 摩尔折射率: 95.9826 cm^3
• 极化性: 36.5386 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7