N,2,3-trimethyl-N-[(1-methylpiperidin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 433552
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n12c(nc(cc1N(CC1N(C)CCCC1)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CN1CCCCC1CN(c1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C22H29N5/c1-16-17(2)24-27-21(26(4)15-19-12-8-9-13-25(19)3)14-20(23-22(16)27)18-10-6-5-7-11-18/h5-7,10-11,14,19H,8-9,12-13,15H2,1-4H3
• InChIKey: KXPTZQOXTSLKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-[(1-methylpiperidin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3-trimethyl-N-[(1-methylpiperidin-2-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3-trimethyl-N-[(1-methyl-2-piperidinyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2399967
• LogD (pH = 7.4): 2.8183088
• Log P: 4.4569526
• 摩尔折射率: 121.6837 cm^3
• 极化性: 43.57822 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.68
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4