5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-2-amine

• ChemBase编号: 772922
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: n1c(c(sc1)CCN(c1ncc(Cn2cncc2)cc1)C)C
• Canonical SMILES: CN(c1ccc(cn1)Cn1cncc1)CCc1scnc1C
• InChI: InChI=1S/C16H19N5S/c1-13-15(22-12-19-13)5-7-20(2)16-4-3-14(9-18-16)10-21-8-6-17-11-21/h3-4,6,8-9,11-12H,5,7,10H2,1-2H3
• InChIKey: WHUJPOBNGLFMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyridin-2-amine
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.777866
• LogD (pH = 7.4): 2.1107228
• Log P: 2.2234907
• 摩尔折射率: 90.1693 cm^3
• 极化性: 33.31183 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6