N,N-dimethyl-5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 845784
• 分子式: C25H32N6
• 平均质量: 416.56178
• 单一同位素质量: 416.26884505
• SMILES: c1(N2CCC3(N(Cc4cnc(nc4)N(C)C)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1nc2ccccc2c(c1)N1CCC2(CC1)CCCN2Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C25H32N6/c1-19-15-23(21-7-4-5-8-22(21)28-19)30-13-10-25(11-14-30)9-6-12-31(25)18-20-16-26-24(27-17-20)29(2)3/h4-5,7-8,15-17H,6,9-14,18H2,1-3H3
• InChIKey: LQPXYTJOGALHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[8-(2-methyl-4-quinolinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6284786
• LogD (pH = 7.4): 0.6005494
• Log P: 3.3144794
• 摩尔折射率: 127.5326 cm^3
• 极化性: 49.145206 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.58
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4