N-cyclopentyl-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 392012
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCn1c(C)cc(nc1=O)C)C1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-4-10-20(15-7-5-6-8-15)16(21)9-11-19-14(3)12-13(2)18-17(19)22/h4,12,15H,1,5-11H2,2-3H3
• InChIKey: DQCDFECFEFOWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-cyclopentyl-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-cyclopentyl-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4767733
• LogD (pH = 7.4): 1.4767747
• Log P: 1.4767747
• 摩尔折射率: 88.2466 cm^3
• 极化性: 33.24601 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6