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

• ChemBase编号: 618457
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(nc2c1CCCC2)N)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H24N6/c1-10-12(11(2)21-20-10)8-9-22(3)15-13-6-4-5-7-14(13)18-16(17)19-15/h4-9H2,1-3H3,(H,20,21)(H2,17,18,19)
• InChIKey: JUGMQQSGLFGZCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.28
• 极化表面积: 83.72 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.257803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8746646
• LogD (pH = 7.4): 2.1947014
• Log P: 2.5765169
• 摩尔折射率: 91.9654 cm^3
• 极化性: 32.67099 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4