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

• ChemBase编号: 507687
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ncsc1
• InChI: InChI=1S/C19H22N6OS/c1-13-8-17(23-14(2)22-13)19(26)25-6-3-4-15(9-25)18-20-5-7-24(18)10-16-11-27-12-21-16/h5,7-8,11-12,15H,3-4,6,9-10H2,1-2H3
• InChIKey: UVHRBTTXGGVJFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-6-({3-[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): 0.81089425
• LogD (pH = 7.4): 1.4559605
• Log P: 1.4823228
• 摩尔折射率: 103.6712 cm^3
• 极化性: 38.963524 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: -0.05
• LOG S: -3.26
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4