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

• ChemBase编号: 737886
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H24N6O/c1-15-12-19(25-16(2)24-15)21(28)27-10-3-4-18(14-27)20-23-9-11-26(20)13-17-5-7-22-8-6-17/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3
• InChIKey: FSDQITZRKDQOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2,4-dimethyl-6-({3-[1-(pyridin-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): 0.585848
• LogD (pH = 7.4): 1.5028677
• Log P: 1.5351326
• 摩尔折射率: 106.8281 cm^3
• 极化性: 40.254868 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: 0.23
• LOG S: -2.15
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4