5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-[4-(piperazin-1-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 760826
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(N2CCNCC2)CC1
• Canonical SMILES: Cc1c(ncnc1Oc1cccnc1C)N1CCC(CC1)N1CCNCC1
• InChI: InChI=1S/C20H28N6O/c1-15-19(23-14-24-20(15)27-18-4-3-7-22-16(18)2)26-10-5-17(6-11-26)25-12-8-21-9-13-25/h3-4,7,14,17,21H,5-6,8-13H2,1-2H3
• InChIKey: ATXYTLABIXXPGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-[4-(piperazin-1-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-[4-(piperazin-1-yl)piperidin-1-yl]pyrimidine
• 别名: 5-methyl-4-[(2-methylpyridin-3-yl)oxy]-6-(4-piperazin-1-ylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.828318
• LogD (pH = 7.4): -0.20971483
• Log P: 1.7649784
• 摩尔折射率: 107.701 cm^3
• 极化性: 40.808037 Å^3
• 极化表面积: 66.41 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.46
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 4