N-(1-cycloheptylpiperidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 643638
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-14-18(20(26)22-15(2)21-14)12-19(25)23-16-8-7-11-24(13-16)17-9-5-3-4-6-10-17/h16-17H,3-13H2,1-2H3,(H,23,25)(H,21,22,26)
• InChIKey: YRIRZAPNEOGHCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.06408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0350919
• LogD (pH = 7.4): -0.7793218
• Log P: 0.53237545
• 摩尔折射率: 103.3567 cm^3
• 极化性: 39.81069 Å^3
• 极化表面积: 73.8 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4