4,6-dimethoxy-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 658042
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-27-17-12-18(28-2)24-20(23-17)25-9-5-16(6-10-25)19-22-8-11-26(19)14-15-4-3-7-21-13-15/h3-4,7-8,11-13,16H,5-6,9-10,14H2,1-2H3
• InChIKey: UEDBGIWKTSXFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethoxy-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethoxy-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5742574
• LogD (pH = 7.4): 2.583778
• Log P: 2.7149115
• 摩尔折射率: 107.1944 cm^3
• 极化性: 40.002308 Å^3
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.25
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 6