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

• ChemBase编号: 745835
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1c(scc1CN(c1ncc(Cn2cncc2)cc1)C)C(C)C
• Canonical SMILES: CN(c1ccc(cn1)Cn1cncc1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H21N5S/c1-13(2)17-20-15(11-23-17)10-21(3)16-5-4-14(8-19-16)9-22-7-6-18-12-22/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: ACSXZZVOUXMIKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.715336
• LogD (pH = 7.4): 3.012435
• Log P: 3.1190786
• 摩尔折射率: 94.0482 cm^3
• 极化性: 35.230537 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: 2.31
• LOG S: -3.56
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6