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

• ChemBase编号: 410432
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1(c(ncc1)C1CCN(c2nc(ccn2)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6/c1-15-4-8-22-19(23-15)24-10-5-17(6-11-24)18-21-9-12-25(18)14-16-3-2-7-20-13-16/h2-4,7-9,12-13,17H,5-6,10-11,14H2,1H3
• InChIKey: NTBUEMUPXRGQMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8405195
• LogD (pH = 7.4): 1.8416877
• Log P: 1.9727092
• 摩尔折射率: 98.2325 cm^3
• 极化性: 36.706387 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.01
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4