2,4-dimethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 722417
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-13-17(8-21-14(2)23-13)19(26)25-6-3-4-15(9-25)18-20-5-7-24(18)10-16-11-27-12-22-16/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3
• InChIKey: TUMGDHIKAJLOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4236323
• LogD (pH = 7.4): 1.0688455
• Log P: 1.0952097
• 摩尔折射率: 104.0432 cm^3
• 极化性: 38.960026 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: -0.64
• LOG S: -2.75
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4