4-[1-(pent-2-yn-1-yl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 447036
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(cc(ncn1)C1CCN(CC1)CC#CCC)N1CCCC1
• Canonical SMILES: CCC#CCN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C18H26N4/c1-2-3-4-9-21-12-7-16(8-13-21)17-14-18(20-15-19-17)22-10-5-6-11-22/h14-16H,2,5-13H2,1H3
• InChIKey: NKTFUAZVHIPFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pent-2-yn-1-yl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(pent-2-yn-1-yl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-pentyn-1-yl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89293784
• LogD (pH = 7.4): 2.6682668
• Log P: 3.2851121
• 摩尔折射率: 93.0052 cm^3
• 极化性: 34.352596 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.27
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5