N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 557975
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: c1(nc(nc2c1CCCC2)N)N(Cc1nccs1)C
• Canonical SMILES: Nc1nc(N(Cc2nccs2)C)c2c(n1)CCCC2
• InChI: InChI=1S/C13H17N5S/c1-18(8-11-15-6-7-19-11)12-9-4-2-3-5-10(9)16-13(14)17-12/h6-7H,2-5,8H2,1H3,(H2,14,16,17)
• InChIKey: ALDCFBHFQXOCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-methyl-N~4~-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.689377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7116434
• LogD (pH = 7.4): 2.035346
• Log P: 2.3846993
• 摩尔折射率: 78.3172 cm^3
• 极化性: 28.371342 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.28
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3