2'-amino-4'-(2-ethylpyrimidin-5-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile

• ChemBase编号: 786520
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(c2c(nc1N)CCC1(C2)CCNCC1)c1cnc(nc1)CC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CC1(CC2)CCNCC1
• InChI: InChI=1S/C20H24N6/c1-2-17-24-11-13(12-25-17)18-14-9-20(5-7-23-8-6-20)4-3-16(14)26-19(22)15(18)10-21/h11-12,23H,2-9H2,1H3,(H2,22,26)
• InChIKey: RRSWHUJJNFVQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-amino-4'-(2-ethylpyrimidin-5-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile
• IUPAC传统名: 2'-amino-4'-(2-ethylpyrimidin-5-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile
• 别名: 2'-amino-4'-(2-ethylpyrimidin-5-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2380313
• LogD (pH = 7.4): -0.6697465
• Log P: 2.1251771
• 摩尔折射率: 103.0007 cm^3
• 极化性: 39.831352 Å^3
• 极化表面积: 100.51 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: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -3.85
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 2