N4-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 654341
• 分子式: C12H18N8S
• 平均质量: 306.38992
• 单一同位素质量: 306.13751362
• SMILES: c1(n(nnn1)C)SCCNc1nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc(NCCSc2nnnn2C)c2c(n1)CCCC2
• InChI: InChI=1S/C12H18N8S/c1-20-12(17-18-19-20)21-7-6-14-10-8-4-2-3-5-9(8)15-11(13)16-10/h2-7H2,1H3,(H3,13,14,15,16)
• InChIKey: HYFNLFARSKKNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.716805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.20485337
• LogD (pH = 7.4): 1.0948902
• Log P: 1.5269698
• 摩尔折射率: 98.9354 cm^3
• 极化性: 30.53971 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.49
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5