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

• ChemBase编号: 387143
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2ncncc2CCC)CCC1
• Canonical SMILES: CCCc1cncnc1N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6S/c1-2-4-15-9-20-13-22-18(15)24-7-3-5-16(10-24)19-21-6-8-25(19)11-17-12-26-14-23-17/h6,8-9,12-14,16H,2-5,7,10-11H2,1H3
• InChIKey: KQCJKXODGZMJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-propyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-propyl-4-{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): 2.2211463
• LogD (pH = 7.4): 3.1695762
• Log P: 3.2734137
• 摩尔折射率: 104.9408 cm^3
• 极化性: 39.065224 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6