6,7-dimethoxy-2-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}quinazolin-4-amine

• ChemBase编号: 528977
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(nc(nc1cc(c(c2)OC)OC)CN1[C@@H](C=CC[C@H]1CC=C)C)N
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1nc(N)c2c(n1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C20H26N4O2/c1-5-7-14-9-6-8-13(2)24(14)12-19-22-16-11-18(26-4)17(25-3)10-15(16)20(21)23-19/h5-6,8,10-11,13-14H,1,7,9,12H2,2-4H3,(H2,21,22,23)/t13-,14-/m1/s1
• InChIKey: WMDXAMBUKDVSLZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 6,7-dimethoxy-2-{[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]methyl}quinazolin-4-amine
• 别名: 2-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]methyl}-6,7-dimethoxy-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9017814
• LogD (pH = 7.4): 3.2621975
• Log P: 3.4057293
• 摩尔折射率: 105.9055 cm^3
• 极化性: 40.962025 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -2.45
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4