5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 328076
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(n(ccn1)CCc1c(ncs1)C)c1cnc(nc1)N1CCCC1
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H20N6S/c1-13-15(24-12-21-13)4-8-22-9-5-18-16(22)14-10-19-17(20-11-14)23-6-2-3-7-23/h5,9-12H,2-4,6-8H2,1H3
• InChIKey: MYCOBRBPBCHIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8816558
• LogD (pH = 7.4): 2.2974954
• Log P: 2.308076
• 摩尔折射率: 106.653 cm^3
• 极化性: 36.05375 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 2.2
• LOG S: -3.56
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5