6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 337489
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(nc(cc(n1)C)NCc1nc2c(c(n1)C)CCCC2)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2nc(C)c3c(n2)CCCC3)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H22N6/c1-13-10-18(26-20(23-13)15-6-5-9-21-11-15)22-12-19-24-14(2)16-7-3-4-8-17(16)25-19/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,22,23,26)
• InChIKey: HERXRWXJLGYLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.817005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8210442
• LogD (pH = 7.4): 3.3070958
• Log P: 3.3187413
• 摩尔折射率: 113.5128 cm^3
• 极化性: 38.710175 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4