2-(furan-2-yl)-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 857119
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(ncc1)C)CCC1N(Cc2cnc(nc2)c2occc2)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H25N5O/c1-16-21-8-11-24(16)10-7-18-5-2-3-9-25(18)15-17-13-22-20(23-14-17)19-6-4-12-26-19/h4,6,8,11-14,18H,2-3,5,7,9-10,15H2,1H3
• InChIKey: JNJFBKHRPYZYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4496641
• LogD (pH = 7.4): 0.9550754
• Log P: 2.397109
• 摩尔折射率: 112.1258 cm^3
• 极化性: 39.314125 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6