2-(cyclohex-1-en-1-yl)-N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 334330
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(Cc2cnc(nc2)C)CC(CNC(=O)CC2=CCCCC2)CC1
• Canonical SMILES: O=C(CC1=CCCCC1)NCC1CCN(C1)Cc1cnc(nc1)C
• InChI: InChI=1S/C19H28N4O/c1-15-20-11-18(12-21-15)14-23-8-7-17(13-23)10-22-19(24)9-16-5-3-2-4-6-16/h5,11-12,17H,2-4,6-10,13-14H2,1H3,(H,22,24)
• InChIKey: JKVYOWGMUVUBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-cyclohex-1-en-1-yl-N-({1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.43232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9510438
• LogD (pH = 7.4): 0.8113979
• Log P: 1.4474611
• 摩尔折射率: 97.4605 cm^3
• 极化性: 37.118187 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6