1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 861829
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27N5O/c1-15(2)17-6-8-18(9-7-17)25-19-5-4-12-26(14-19)22(28)20-13-23-21-10-11-24-27(21)16(20)3/h6-11,13,15,19,25H,4-5,12,14H2,1-3H3
• InChIKey: WYNAOIBGVCYNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: N-(4-isopropylphenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-3-amine
• 别名: N-(4-isopropylphenyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0350761
• LogD (pH = 7.4): 3.1341765
• Log P: 3.1355991
• 摩尔折射率: 123.4799 cm^3
• 极化性: 41.645382 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 2.7
• LOG S: -4.26
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4