4,6-dimethyl-1-(2-{[1-(2-methylphenyl)piperidin-4-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 486286
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-15-6-4-5-7-19(15)23-11-8-18(9-12-23)21-10-13-24-17(3)14-16(2)22-20(24)25/h4-7,14,18,21H,8-13H2,1-3H3
• InChIKey: KIEDTOQUQUMHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[1-(2-methylphenyl)piperidin-4-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{[1-(2-methylphenyl)piperidin-4-yl]amino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{[1-(2-methylphenyl)piperidin-4-yl]amino}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0633137
• LogD (pH = 7.4): 0.17790343
• Log P: 2.1023617
• 摩尔折射率: 103.9863 cm^3
• 极化性: 38.941635 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5