1'-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 653640
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c1(c2nc(N3CCC4(C=Cc5c4cccc5)CC3)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H23N5/c1-16-15-23-21(25-20(16)19-8-12-24-26(19)2)27-13-10-22(11-14-27)9-7-17-5-3-4-6-18(17)22/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: TXSJNSUWZSZUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-pyrimidinyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0701675
• LogD (pH = 7.4): 4.0726027
• Log P: 4.0726337
• 摩尔折射率: 121.2995 cm^3
• 极化性: 41.85621 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2