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

• ChemBase编号: 794451
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(Cc2cnc(nc2)c2occc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: C1CCC(N(C1)Cc1cnc(nc1)c1ccco1)CCn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-2-9-23(17(5-1)7-11-24-10-4-8-22-24)15-16-13-20-19(21-14-16)18-6-3-12-25-18/h3-4,6,8,10,12-14,17H,1-2,5,7,9,11,15H2
• InChIKey: LOYLGIATVMEAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-({2-[2-(1H-pyrazol-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): -0.6028012
• LogD (pH = 7.4): 1.1473535
• Log P: 2.4521723
• 摩尔折射率: 118.737 cm^3
• 极化性: 37.543564 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: 1.85
• LOG S: -2.23
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6