N-cyclopentyl-2,4-dimethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 563860
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: C(=O)(c1c(nc(nc1)C)C)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc(nc1C)C)C1CCCC1
• InChI: InChI=1S/C15H21N3O/c1-4-9-18(13-7-5-6-8-13)15(19)14-10-16-12(3)17-11(14)2/h4,10,13H,1,5-9H2,2-3H3
• InChIKey: ICVJTNFQWMEUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,4-dimethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2,4-dimethyl-N-(prop-2-en-1-yl)pyrimidine-5-carboxamide
• 别名: N-allyl-N-cyclopentyl-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0111554
• LogD (pH = 7.4): 2.0114038
• Log P: 2.011407
• 摩尔折射率: 76.3859 cm^3
• 极化性: 28.664783 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.62
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4