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

• ChemBase编号: 633966
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(Cc2cnc(nc2)c2occc2)C(CCN2CCCC2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCN1CCCC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H28N4O/c1-2-11-24(18(6-1)8-12-23-9-3-4-10-23)16-17-14-21-20(22-15-17)19-7-5-13-25-19/h5,7,13-15,18H,1-4,6,8-12,16H2
• InChIKey: HYENRSXGGOXDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-({2-[2-(1-pyrrolidinyl)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): -2.5629725
• LogD (pH = 7.4): -0.058976922
• Log P: 2.6906588
• 摩尔折射率: 111.3047 cm^3
• 极化性: 39.396816 Å^3
• 极化表面积: 45.4 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: 2.44
• LOG S: -2.76
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6