4-methyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 401668
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: Cc1ncncc1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c1-15-18(12-22-14-24-15)20(27)25-8-4-17(5-9-25)19-23-7-10-26(19)13-16-3-2-6-21-11-16/h2-3,6-7,10-12,14,17H,4-5,8-9,13H2,1H3
• InChIKey: KRFIUCSUJLSJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-5-({4-[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): -0.34491438
• LogD (pH = 7.4): 0.4530384
• Log P: 0.4838717
• 摩尔折射率: 102.7297 cm^3
• 极化性: 38.490067 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: -0.69
• LOG S: -1.26
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4