4-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 349860
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(c2cc(N3CCCC3)ncn2)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-3-26-15(2)12-18(23-26)20(27)25-10-6-16(7-11-25)17-13-19(22-14-21-17)24-8-4-5-9-24/h12-14,16H,3-11H2,1-2H3
• InChIKey: ILCOCSIODBUOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-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): 2.17018
• LogD (pH = 7.4): 2.2264113
• Log P: 2.2271788
• 摩尔折射率: 118.6946 cm^3
• 极化性: 39.41189 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.17
• LOG S: -3.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4