2-amino-6-cyclopropyl-4-[2-(morpholin-4-yl)quinolin-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 441810
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c(c2c(c(nc(c2)C2CC2)N)C#N)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2ccccc2nc1N1CCOCC1)C1CC1
• InChI: InChI=1S/C22H21N5O/c23-13-18-16(12-20(14-5-6-14)25-21(18)24)17-11-15-3-1-2-4-19(15)26-22(17)27-7-9-28-10-8-27/h1-4,11-12,14H,5-10H2,(H2,24,25)
• InChIKey: URDKWNIQHBLQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropyl-4-[2-(morpholin-4-yl)quinolin-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropyl-4-[2-(morpholin-4-yl)quinolin-3-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopropyl-4-(2-morpholin-4-ylquinolin-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.478886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.378331
• LogD (pH = 7.4): 3.5740676
• Log P: 3.5772486
• 摩尔折射率: 109.5014 cm^3
• 极化性: 43.187946 Å^3
• 极化表面积: 88.06 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.05
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3