2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase编号: 622579
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nc(cc1C)C)C1CN(Cc2n(c3ncccn3)ccc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C18H22N6/c1-14-11-15(2)24(21-14)17-6-10-22(13-17)12-16-5-3-9-23(16)18-19-7-4-8-20-18/h3-5,7-9,11,17H,6,10,12-13H2,1-2H3
• InChIKey: KTJWRQMYCMNJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC传统名: 2-(2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}pyrrol-1-yl)pyrimidine
• 别名: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1H-pyrrol-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48751715
• LogD (pH = 7.4): 1.2847008
• Log P: 2.0601523
• 摩尔折射率: 116.1411 cm^3
• 极化性: 35.70392 Å^3
• 极化表面积: 51.77 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: 1.42
• LOG S: -1.76
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4