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

• ChemBase编号: 503922
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O/c1-2-25-14-17(12-22-25)18(26)24-11-6-16(13-24)15-4-9-23(10-5-15)19-20-7-3-8-21-19/h3,7-8,12,14-16H,2,4-6,9-11,13H2,1H3
• InChIKey: DUUDGBKPZYJXDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.445499
• LogD (pH = 7.4): 1.4477353
• Log P: 1.4477639
• 摩尔折射率: 113.3777 cm^3
• 极化性: 37.65444 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: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -4.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3