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

• ChemBase编号: 557242
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H22N6O/c1-15-18(11-23-19(24-15)17-5-2-6-21-10-17)20(27)26-8-3-4-16(13-26)12-25-9-7-22-14-25/h2,5-7,9-11,14,16H,3-4,8,12-13H2,1H3
• InChIKey: SIKKNJHZARWKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-4-methyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30676028
• LogD (pH = 7.4): 0.8894513
• Log P: 0.96529216
• 摩尔折射率: 113.5315 cm^3
• 极化性: 39.2505 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: 0.22
• LOG S: -3.34
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4