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

• ChemBase编号: 724036
• 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)Cc1ncccc1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22N6/c1-15-5-9-22-19(23-15)24-11-6-16(7-12-24)18-21-10-13-25(18)14-17-4-2-3-8-20-17/h2-5,8-10,13,16H,6-7,11-12,14H2,1H3
• InChIKey: FTEUPJFTWRPSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 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

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9930738
• LogD (pH = 7.4): 1.9270743
• Log P: 2.054181
• 摩尔折射率: 97.7103 cm^3
• 极化性: 36.707268 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4