N2,N2-dimethyl-N4-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 328395
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)NC(c1n(cnn1)C)C
• Canonical SMILES: CN(c1nc(NC(c2nncn2C)C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H23N7/c1-10(14-20-16-9-22(14)4)17-13-11-7-5-6-8-12(11)18-15(19-13)21(2)3/h9-10H,5-8H2,1-4H3,(H,17,18,19)
• InChIKey: TWXLCHMKDHZBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.965702
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20097111
• LogD (pH = 7.4): 1.512666
• Log P: 1.7411294
• 摩尔折射率: 91.1638 cm^3
• 极化性: 31.96495 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.56
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4