4-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 569364
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2CCC(c3cc(N4CCCC4)ncn3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-5-17-16(13-23-24-17)20(27)26-10-6-15(7-11-26)18-12-19(22-14-21-18)25-8-3-4-9-25/h12-15H,2-11H2,1H3,(H,23,24)
• InChIKey: GMYNHSBDEYDJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 11.472996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3806129
• LogD (pH = 7.4): 2.436952
• Log P: 2.4377577
• 摩尔折射率: 107.7717 cm^3
• 极化性: 39.485832 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5