4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

• ChemBase编号: 627975
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H25N7/c1-15-18(14-26(2)25-15)19-5-9-22-20(24-19)23-17-6-10-27(11-7-17)13-16-4-3-8-21-12-16/h3-5,8-9,12,14,17H,6-7,10-11,13H2,1-2H3,(H,22,23,24)
• InChIKey: TXIFHVRQTXXKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.010814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0092559
• LogD (pH = 7.4): 0.7358415
• Log P: 1.3272123
• 摩尔折射率: 119.028 cm^3
• 极化性: 41.516697 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -0.6
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5