4-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 759948
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(nc2c(C(Nc3c(c(ncc3)OC)C#N)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: N#Cc1c(ccnc1OC)NC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C21H26N6O2/c1-21(2)10-17(25-16-4-5-23-19(28-3)14(16)12-22)15-13-24-20(26-18(15)11-21)27-6-8-29-9-7-27/h4-5,13,17H,6-11H2,1-3H3,(H,23,25)
• InChIKey: XIBPNLKJRBNEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]amino}-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-{[7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-yl]amino}-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(7,7-dimethyl-2-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3332357
• LogD (pH = 7.4): 2.3402119
• Log P: 2.3403013
• 摩尔折射率: 112.1009 cm^3
• 极化性: 41.45664 Å^3
• 极化表面积: 96.19 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: 6
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.71
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 4