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

• ChemBase编号: 541393
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-26-17-4-8-22-19(23-17)24-10-5-16(6-11-24)18-21-9-12-25(18)14-15-3-2-7-20-13-15/h2-4,7-9,12-13,16H,5-6,10-11,14H2,1H3
• InChIKey: KJKHMHZQJNPDPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1140069
• LogD (pH = 7.4): 2.1466668
• Log P: 2.2781253
• 摩尔折射率: 100.4177 cm^3
• 极化性: 37.46926 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.44
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5