4-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 782267
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc(ccn2)C)CCC1
• Canonical SMILES: Cc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6S/c1-13-4-5-19-17(21-13)23-7-2-3-14(9-23)16-18-6-8-22(16)10-15-11-24-12-20-15/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3
• InChIKey: UTIMRYIUDAFTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1540169
• LogD (pH = 7.4): 1.9846325
• Log P: 2.0865538
• 摩尔折射率: 94.9216 cm^3
• 极化性: 35.39453 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4