2-(2-methyl-6-{spiro[indene-1,4'-piperidine]-1'-yl}pyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 719069
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(nc(nc(c1)CCN)C)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H24N4/c1-15-22-17(7-11-21)14-19(23-15)24-12-9-20(10-13-24)8-6-16-4-2-3-5-18(16)20/h2-6,8,14H,7,9-13,21H2,1H3
• InChIKey: QHZAJBOTKCCOLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-{spiro[indene-1,4'-piperidine]-1'-yl}pyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(2-methyl-6-{spiro[indene-1,4'-piperidine]-1'-yl}pyrimidin-4-yl)ethanamine
• 别名: 2-[2-methyl-6-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)pyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.031691156
• LogD (pH = 7.4): 1.2436578
• Log P: 3.3834255
• 摩尔折射率: 100.3557 cm^3
• 极化性: 37.4492 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.71
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3