2-(furan-2-yl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 606641
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H20N4O/c1-3-9-20-16(6-1)17-7-2-4-10-23(17)14-15-12-21-19(22-13-15)18-8-5-11-24-18/h1,3,5-6,8-9,11-13,17H,2,4,7,10,14H2
• InChIKey: KUVQYTNASZQKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-furyl)-5-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4629045
• LogD (pH = 7.4): 2.8510327
• Log P: 3.006848
• 摩尔折射率: 102.8878 cm^3
• 极化性: 36.23831 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -0.58
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4