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

• ChemBase编号: 514013
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NC1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C21H27N7/c1-15-20(16(2)27(3)26-15)19-6-10-23-21(25-19)24-18-7-11-28(12-8-18)14-17-5-4-9-22-13-17/h4-6,9-10,13,18H,7-8,11-12,14H2,1-3H3,(H,23,24,25)
• InChIKey: KCIFRHGXMOVACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.011626
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8106451
• LogD (pH = 7.4): 0.9353687
• Log P: 1.5267737
• 摩尔折射率: 124.1777 cm^3
• 极化性: 43.28002 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: 1.2
• LOG S: -0.67
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5