6-cyclopentyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 638054
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1cc(CN(CC2OCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCCC1)CC1CCCO1
• InChI: InChI=1S/C22H29N3O2/c1-25(15-19-10-5-11-27-19)14-16-6-4-9-18(12-16)22-23-20(13-21(26)24-22)17-7-2-3-8-17/h4,6,9,12-13,17,19H,2-3,5,7-8,10-11,14-15H2,1H3,(H,23,24,26)
• InChIKey: IAEVUUWQKSFJFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopentyl-2-(3-{[methyl(oxolan-2-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclopentyl-2-(3-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.15691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40416542
• LogD (pH = 7.4): 2.1582277
• Log P: 2.8949246
• 摩尔折射率: 109.0321 cm^3
• 极化性: 41.50288 Å^3
• 极化表面积: 53.93 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: 3.38
• LOG S: -4.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6