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

• ChemBase编号: 604763
• 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)NCC)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H32N6/c1-3-26-24-27-16-20(17-28-24)18-31-12-6-9-25(31)10-13-30(14-11-25)23-15-19(2)29-22-8-5-4-7-21(22)23/h4-5,7-8,15-17H,3,6,9-14,18H2,1-2H3,(H,26,27,28)
• InChIKey: DOTKZZMNBFOFIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006985
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9094833
• LogD (pH = 7.4): 0.31765604
• Log P: 3.0360217
• 摩尔折射率: 128.0464 cm^3
• 极化性: 49.145508 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5