2-(1H-pyrazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 816757
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1)n1cccn1
• InChI: InChI=1S/C20H28N6O/c1-2-18(26-11-5-8-23-26)20(27)25-12-6-16(7-13-25)17-14-19(22-15-21-17)24-9-3-4-10-24/h5,8,11,14-16,18H,2-4,6-7,9-10,12-13H2,1H3
• InChIKey: HRPOXUYYTHMRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-{4-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-{1-[2-(1H-pyrazol-1-yl)butanoyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1395469
• LogD (pH = 7.4): 2.1958776
• Log P: 2.1966462
• 摩尔折射率: 117.0146 cm^3
• 极化性: 39.772297 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.69
• LOG S: -3.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5