5-(2,6-dimethoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 416893
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1nc(C)c2c(n1)CCCC2)OC
• InChI: InChI=1S/C21H24N6O2/c1-13-14-7-4-5-8-15(14)25-19(24-13)12-22-21-26-16(11-23-27-21)20-17(28-2)9-6-10-18(20)29-3/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,22,26,27)
• InChIKey: UFRXIBOQDNFRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 10.885898
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.4652896
• LogD (pH = 7.4): 2.46517
• Log P: 2.4653072
• 摩尔折射率: 112.8535 cm^3
• 极化性: 42.682167 Å^3
• 极化表面积: 94.94 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: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -5.31
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 4