N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 601054
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: n12c(nc(cc1NC1CCN(Cc3ncccc3)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC1CCN(CC1)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C21H28N6/c1-15(2)19-13-21(27-20(24-19)12-16(3)25-27)23-17-7-10-26(11-8-17)14-18-6-4-5-9-22-18/h4-6,9,12-13,15,17,23H,7-8,10-11,14H2,1-3H3
• InChIKey: PHDFSJZVHSBVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: 5-isopropyl-2-methyl-N-[1-(2-pyridinylmethyl)-4-piperidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.530745
• LogD (pH = 7.4): 2.0790865
• Log P: 2.3363829
• 摩尔折射率: 118.9897 cm^3
• 极化性: 41.272 Å^3
• 极化表面积: 58.35 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.92
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5