2-(4-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 835416
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(C2CCCC2)CC=C)cc1
• Canonical SMILES: C=CCN(C1CCCC1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H25N3O/c1-3-12-23(18-6-4-5-7-18)14-16-8-10-17(11-9-16)20-21-15(2)13-19(24)22-20/h3,8-11,13,18H,1,4-7,12,14H2,2H3,(H,21,22,24)
• InChIKey: UYDYDOFGCAFJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[allyl(cyclopentyl)amino]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.827817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24591173
• LogD (pH = 7.4): 1.6587152
• Log P: 2.843129
• 摩尔折射率: 99.9579 cm^3
• 极化性: 37.631298 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 3.39
• LOG S: -4.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6