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

• ChemBase编号: 862322
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1(c(ncc1)C1CCN(c2ncccn2)CC1)Cc1ccncc1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H20N6/c1-6-21-18(22-7-1)23-11-4-16(5-12-23)17-20-10-13-24(17)14-15-2-8-19-9-3-15/h1-3,6-10,13,16H,4-5,11-12,14H2
• InChIKey: VPYOHKANKKFTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[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): 0.6230727
• LogD (pH = 7.4): 1.707965
• Log P: 1.841339
• 摩尔折射率: 93.641 cm^3
• 极化性: 34.94131 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: 1.5
• LOG S: -1.52
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4