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

• ChemBase编号: 611371
• 分子式: C21H26N6S
• 平均质量: 394.53634
• 单一同位素质量: 394.19396586
• SMILES: n1(c(ncc1)C1CCN(c2nc(C3CCCC3)ccn2)CC1)Cc1ncsc1
• Canonical SMILES: c1nc(nc(c1)C1CCCC1)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C21H26N6S/c1-2-4-16(3-1)19-5-8-23-21(25-19)26-10-6-17(7-11-26)20-22-9-12-27(20)13-18-14-28-15-24-18/h5,8-9,12,14-17H,1-4,6-7,10-11,13H2
• InChIKey: YGBNZCFVTKHBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6467164
• LogD (pH = 7.4): 3.4741251
• Log P: 3.5995798
• 摩尔折射率: 111.6768 cm^3
• 极化性: 42.02047 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: 3.17
• LOG S: -4.78
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5