[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 531400
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1c(nc(c2c1CCCC2)C)CCNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H27N5/c1-16-6-5-7-19(12-16)23-25-14-18(15-26-23)13-24-11-10-22-27-17(2)20-8-3-4-9-21(20)28-22/h5-7,12,14-15,24H,3-4,8-11,13H2,1-2H3
• InChIKey: JYONFBXQVHEPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4281777
• LogD (pH = 7.4): 3.097894
• Log P: 4.383405
• 摩尔折射率: 123.5595 cm^3
• 极化性: 43.628475 Å^3
• 极化表面积: 63.59 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.79
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6