2'-amino-4'-(1-methyl-1H-pyrazol-4-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile

• ChemBase编号: 831661
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2c(c(nc3c2CC2(CC3)CCNCC2)N)C#N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)C)CC1(CC2)CCNCC1
• InChI: InChI=1S/C18H22N6/c1-24-11-12(10-22-24)16-13-8-18(4-6-21-7-5-18)3-2-15(13)23-17(20)14(16)9-19/h10-11,21H,2-8H2,1H3,(H2,20,23)
• InChIKey: YKDJZJKZXLSNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-amino-4'-(1-methyl-1H-pyrazol-4-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile
• IUPAC传统名: 2'-amino-4'-(1-methylpyrazol-4-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile
• 别名: 2'-amino-4'-(1-methyl-1H-pyrazol-4-yl)-7',8'-dihydro-5'H-spiro[piperidine-4,6'-quinoline]-3'-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0128784
• LogD (pH = 7.4): -1.5317079
• Log P: 1.2255787
• 摩尔折射率: 105.9885 cm^3
• 极化性: 36.57808 Å^3
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.4
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 1