4-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 435370
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-3-17-16(12-21-24-17)20(27)26-10-6-7-15(13-26)18-11-19(23-14(2)22-18)25-8-4-5-9-25/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)
• InChIKey: KRHVCSNGBHUNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-ethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 11.530017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3294632
• LogD (pH = 7.4): 2.720722
• Log P: 2.7289724
• 摩尔折射率: 107.6411 cm^3
• 极化性: 39.410538 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4