2,4-dimethyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 422164
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C19H22N6OS/c1-13-9-17(23-14(2)22-13)19(26)24-6-3-15(4-7-24)18-20-5-8-25(18)10-16-11-27-12-21-16/h5,8-9,11-12,15H,3-4,6-7,10H2,1-2H3
• InChIKey: GPJUKXNRKUSSJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-6-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64961725
• LogD (pH = 7.4): 1.3084245
• Log P: 1.3363831
• 摩尔折射率: 103.8252 cm^3
• 极化性: 38.96361 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.21
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4