2-(1,2,3,6-tetrahydropyridin-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 672962
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC=CCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC=CC1)C)C
• InChI: InChI=1S/C15H19N5/c1-11-14(12(2)19(3)18-11)13-7-8-16-15(17-13)20-9-5-4-6-10-20/h4-5,7-8H,6,9-10H2,1-3H3
• InChIKey: PUXUWTFJLVGNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,6-tetrahydropyridin-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-(3,6-dihydro-2H-pyridin-1-yl)-4-(trimethylpyrazol-4-yl)pyrimidine
• 别名: 2-(3,6-dihydropyridin-1(2H)-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): 2.2702646
• LogD (pH = 7.4): 2.2727528
• Log P: 2.2727845
• 摩尔折射率: 93.6103 cm^3
• 极化性: 30.97475 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: 1.85
• LOG S: -2.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2