2-methyl-N-[4-(pyridin-2-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 751647
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c12nc(sc1CCCC2Nc1nc(c2ncccc2)ccn1)C
• Canonical SMILES: Cc1sc2c(n1)C(CCC2)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5S/c1-11-20-16-14(6-4-7-15(16)23-11)22-17-19-10-8-13(21-17)12-5-2-3-9-18-12/h2-3,5,8-10,14H,4,6-7H2,1H3,(H,19,21,22)
• InChIKey: MDKWEXNTSBWQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-(pyridin-2-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: 2-methyl-N-[4-(pyridin-2-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: 2-methyl-N-[4-(2-pyridinyl)-2-pyrimidinyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• Acid pKa: 13.387686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2590048
• LogD (pH = 7.4): 3.2637165
• Log P: 3.2637773
• 摩尔折射率: 91.0319 cm^3
• 极化性: 35.417274 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.38
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3