4-cyclobutyl-6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 731738
• 分子式: C13H19N7S
• 平均质量: 305.40186
• 单一同位素质量: 305.14226464
• SMILES: c1(n(nnn1)C)SCCNc1nc(cc(n1)C)C1CCC1
• Canonical SMILES: Cc1nc(NCCSc2nnnn2C)nc(c1)C1CCC1
• InChI: InChI=1S/C13H19N7S/c1-9-8-11(10-4-3-5-10)16-12(15-9)14-6-7-21-13-17-18-19-20(13)2/h8,10H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: LJHONGOZKZKJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.700743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8347743
• LogD (pH = 7.4): 1.92115
• Log P: 1.9223733
• 摩尔折射率: 98.0463 cm^3
• 极化性: 31.216925 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.48
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6