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

• ChemBase编号: 768340
• 分子式: C10H14N8OS
• 平均质量: 294.33616
• 单一同位素质量: 294.10112811
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C10H14N8OS/c1-6-7(5-13-9(11)14-6)8(19)12-3-4-20-10-15-16-17-18(10)2/h5H,3-4H2,1-2H3,(H,12,19)(H2,11,13,14)
• InChIKey: ICRNHQGJKNHMLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.121587
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6628093
• LogD (pH = 7.4): -0.66077554
• Log P: -0.6607495
• 摩尔折射率: 89.9363 cm^3
• 极化性: 27.605436 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: -0.24
• LOG S: -2.45
• 极化表面积: 124.5 Å^2
• 可自由旋转的化学键: 5