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

• ChemBase编号: 512818
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(sc(nc1C)CC)Cn1c(c2cnc(nc2)N2CCCC2)ncc1
• Canonical SMILES: CCc1nc(c(s1)Cn1ccnc1c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C18H22N6S/c1-3-16-22-13(2)15(25-16)12-24-9-6-19-17(24)14-10-20-18(21-11-14)23-7-4-5-8-23/h6,9-11H,3-5,7-8,12H2,1-2H3
• InChIKey: UEYICDKAUXYIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-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): 2.4344723
• LogD (pH = 7.4): 2.8333008
• Log P: 2.8430152
• 摩尔折射率: 110.8552 cm^3
• 极化性: 37.890427 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: 2.98
• LOG S: -4.33
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5