4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]thiomorpholine

• ChemBase编号: 661878
• 分子式: C11H14N6S
• 平均质量: 262.33406
• 单一同位素质量: 262.10006548
• SMILES: c1(ncnn1C)c1nc(N2CCSCC2)ncc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)N1CCSCC1
• InChI: InChI=1S/C11H14N6S/c1-16-10(13-8-14-16)9-2-3-12-11(15-9)17-4-6-18-7-5-17/h2-3,8H,4-7H2,1H3
• InChIKey: FHWUIEKFHZVBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]thiomorpholine
• IUPAC传统名: 4-[4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]thiomorpholine
• 别名: 4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3492954
• LogD (pH = 7.4): 1.3496802
• Log P: 1.3496851
• 摩尔折射率: 95.2641 cm^3
• 极化性: 27.356522 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.17
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2