2-(2,5-dihydro-1H-pyrrol-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 865481
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC=CC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CC=CC1)C)C
• InChI: InChI=1S/C14H17N5/c1-10-13(11(2)18(3)17-10)12-6-7-15-14(16-12)19-8-4-5-9-19/h4-7H,8-9H2,1-3H3
• InChIKey: BSAWNPAALGPADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dihydro-1H-pyrrol-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-(2,5-dihydropyrrol-1-yl)-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-(2,5-dihydro-1H-pyrrol-1-yl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9817262
• LogD (pH = 7.4): 1.9840931
• Log P: 1.9841233
• 摩尔折射率: 88.8553 cm^3
• 极化性: 29.129997 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2