4-methyl-6-[4-(2-propoxyethyl)piperazin-1-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 685626
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(N2CCN(CC2)CCOCCC)cc(nc1c1cnccc1)C
• Canonical SMILES: CCCOCCN1CCN(CC1)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-3-12-25-13-11-23-7-9-24(10-8-23)18-14-16(2)21-19(22-18)17-5-4-6-20-15-17/h4-6,14-15H,3,7-13H2,1-2H3
• InChIKey: JULKUFXJCLTRHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(2-propoxyethyl)piperazin-1-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-[4-(2-propoxyethyl)piperazin-1-yl]-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-6-[4-(2-propoxyethyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48546624
• LogD (pH = 7.4): 2.4134707
• Log P: 2.7450714
• 摩尔折射率: 111.6763 cm^3
• 极化性: 38.885803 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.51
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7