6,7-dimethoxy-4-(piperidin-1-yl)-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazoline

• ChemBase编号: 414497
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c1(c2c(nc(n1)CN1C(c3nccs3)CCCC1)cc(c(c2)OC)OC)N1CCCCC1
• Canonical SMILES: COc1cc2nc(CN3CCCCC3c3nccs3)nc(c2cc1OC)N1CCCCC1
• InChI: InChI=1S/C24H31N5O2S/c1-30-20-14-17-18(15-21(20)31-2)26-22(27-23(17)28-10-5-3-6-11-28)16-29-12-7-4-8-19(29)24-25-9-13-32-24/h9,13-15,19H,3-8,10-12,16H2,1-2H3
• InChIKey: CCVXPLPSFRGZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-4-(piperidin-1-yl)-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazoline
• IUPAC传统名: 6,7-dimethoxy-4-(piperidin-1-yl)-2-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}quinazoline
• 别名: 6,7-dimethoxy-4-(1-piperidinyl)-2-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]methyl}quinazoline

理论计算性质

Provided by Chembridge

• Log P: 4.73
• LOG S: -4.22
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 127.6997 cm^3
• 极化性: 49.90773 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.3538156
• LogD (pH = 7.4): 4.5090404
• Log P: 4.51142