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

• ChemBase编号: 768174
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(C(=O)N2CC(C3CCN(c4ncccn4)CC3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-13-16(11-21-22-13)17(25)24-10-5-15(12-24)14-3-8-23(9-4-14)18-19-6-2-7-20-18/h2,6-7,11,14-15H,3-5,8-10,12H2,1H3,(H,21,22)
• InChIKey: MJJGWKAQFJWUBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0961963
• LogD (pH = 7.4): 1.0985991
• Log P: 1.09865
• 摩尔折射率: 98.0046 cm^3
• 极化性: 35.81868 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.77
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3