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

• ChemBase编号: 482642
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(cc(N2CCCCC2)ncn1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C20H28N6/c1-17-6-5-7-21-18(17)15-24-10-12-26(13-11-24)20-14-19(22-16-23-20)25-8-3-2-4-9-25/h5-7,14,16H,2-4,8-13,15H2,1H3
• InChIKey: KFNLFOKPWDWDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-(piperidin-1-yl)pyrimidine
• 别名: 4-{4-[(3-methyl-2-pyridinyl)methyl]-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): 1.1817961
• LogD (pH = 7.4): 3.134183
• Log P: 3.253918
• 摩尔折射率: 107.3733 cm^3
• 极化性: 39.75219 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.33
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4