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

• ChemBase编号: 839585
• 分子式: C10H13N5S2
• 平均质量: 267.37372
• 单一同位素质量: 267.06123744
• SMILES: s1c(nnc1C)SCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCSc1nnc(s1)C
• InChI: InChI=1S/C10H13N5S2/c1-7-3-4-11-9(13-7)12-5-6-16-10-15-14-8(2)17-10/h3-4H,5-6H2,1-2H3,(H,11,12,13)
• InChIKey: VCHRGWYMRSFNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0577735
• LogD (pH = 7.4): 1.0849252
• Log P: 1.0852832
• 摩尔折射率: 73.7499 cm^3
• 极化性: 26.521713 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.25
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5