2-methyl-5-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 626660
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2cnc(nc2)C)CCC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-15-23-11-18(12-24-15)20(27)26-8-3-5-17(14-26)19-22-7-9-25(19)13-16-4-2-6-21-10-16/h2,4,6-7,9-12,17H,3,5,8,13-14H2,1H3
• InChIKey: IPHGGJVUFLYCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-methyl-5-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-methyl-5-({3-[1-(3-pyridinylmethyl)-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): 0.1001508
• LogD (pH = 7.4): 0.91749644
• Log P: 0.94729173
• 摩尔折射率: 102.6086 cm^3
• 极化性: 38.49078 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: -0.82
• LOG S: -1.15
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4