N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide

• ChemBase编号: 507206
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1nc(nc(c1)C)C)C)C1CCCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CC1CN(C(=O)C1)C1CCCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-12-8-16(20-13(2)19-12)18(24)21(3)10-14-9-17(23)22(11-14)15-6-4-5-7-15/h8,14-15H,4-7,9-11H2,1-3H3
• InChIKey: HBESMTBNHMCUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N,2,6-trimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8741454
• LogD (pH = 7.4): 0.87425077
• Log P: 0.8742521
• 摩尔折射率: 92.046 cm^3
• 极化性: 34.938396 Å^3
• 极化表面积: 66.4 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: 0
• Log P: -0.5
• LOG S: -2.49
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4