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

• ChemBase编号: 415206
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(cc(N2CCCCC2)ncn1)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C19H26N6/c1-16-6-5-7-20-19(16)25-12-10-24(11-13-25)18-14-17(21-15-22-18)23-8-3-2-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
• InChIKey: VHTZNBOPYNQSFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4681928
• LogD (pH = 7.4): 3.703655
• Log P: 3.9335506
• 摩尔折射率: 104.0949 cm^3
• 极化性: 37.524662 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3