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

• ChemBase编号: 629185
• 分子式: C13H18N8OS
• 平均质量: 334.40002
• 单一同位素质量: 334.13242824
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H18N8OS/c1-21-13(18-19-20-21)23-7-6-15-11(22)10-8-4-2-3-5-9(8)16-12(14)17-10/h2-7H2,1H3,(H,15,22)(H2,14,16,17)
• InChIKey: KUEGJFIJCDPQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448916
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.91951936
• LogD (pH = 7.4): 0.919896
• Log P: 0.91990083
• 摩尔折射率: 102.0312 cm^3
• 极化性: 32.299076 Å^3
• 极化表面积: 124.5 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: 6
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.99
• 极化表面积: 124.5 Å^2
• 可自由旋转的化学键: 5