5,6-dimethyl-2-(4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 431185
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(C2c3c(CCC2)cccc3)C)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C24H27N3O/c1-16-17(2)25-23(26-24(16)28)20-13-11-18(12-14-20)15-27(3)22-10-6-8-19-7-4-5-9-21(19)22/h4-5,7,9,11-14,22H,6,8,10,15H2,1-3H3,(H,25,26,28)
• InChIKey: QPIJZJWDSVYYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-(4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-(4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.723946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3495772
• LogD (pH = 7.4): 2.8834822
• Log P: 3.983247
• 摩尔折射率: 115.5335 cm^3
• 极化性: 43.717632 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 4.33
• LOG S: -5.62
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4