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

• ChemBase编号: 667410
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2c(ncnc2)C)CCC1
• Canonical SMILES: O=C(c1cncnc1C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-15-18(11-21-14-24-15)20(27)26-9-4-5-16(12-26)19-23-8-10-25(19)13-17-6-2-3-7-22-17/h2-3,6-8,10-11,14,16H,4-5,9,12-13H2,1H3
• InChIKey: VKSMSYRBEKXBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-5-({3-[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): -0.01892775
• LogD (pH = 7.4): 0.6939138
• Log P: 0.721251
• 摩尔折射率: 102.0535 cm^3
• 极化性: 38.49084 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: -0.64
• LOG S: -1.31
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4