2-methyl-5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 365042
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)C)CC1)Cc1ncccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-15-23-12-17(13-24-15)20(27)25-9-5-16(6-10-25)19-22-8-11-26(19)14-18-4-2-3-7-21-18/h2-4,7-8,11-13,16H,5-6,9-10,14H2,1H3
• InChIKey: GBZZCJXVXOCIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-methyl-5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-methyl-5-({4-[1-(2-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): 0.17405002
• LogD (pH = 7.4): 0.9309882
• Log P: 0.9604626
• 摩尔折射率: 102.2404 cm^3
• 极化性: 38.491745 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: -0.87
• LOG S: -1.11
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4