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

• ChemBase编号: 725170
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(ccn2)C)CCC1
• Canonical SMILES: Cc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6/c1-15-4-9-22-19(23-15)25-11-2-3-17(14-25)18-21-10-12-24(18)13-16-5-7-20-8-6-16/h4-10,12,17H,2-3,11,13-14H2,1H3
• InChIKey: WAJPONSAQJPSMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92340004
• LogD (pH = 7.4): 2.0191507
• Log P: 2.1286166
• 摩尔折射率: 98.0785 cm^3
• 极化性: 36.704346 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: 2.01
• LOG S: -2.06
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4