6,7-dimethoxy-2-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-4-(pyrrolidin-1-yl)quinazoline

• ChemBase编号: 377974
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(c2c(nc(n1)CN1CCC(C(=O)N3CCCCC3)CC1)cc(c(c2)OC)OC)N1CCCC1
• Canonical SMILES: COc1cc2nc(CN3CCC(CC3)C(=O)N3CCCCC3)nc(c2cc1OC)N1CCCC1
• InChI: InChI=1S/C26H37N5O3/c1-33-22-16-20-21(17-23(22)34-2)27-24(28-25(20)30-10-6-7-11-30)18-29-14-8-19(9-15-29)26(32)31-12-4-3-5-13-31/h16-17,19H,3-15,18H2,1-2H3
• InChIKey: PHENBFKKANVMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-4-(pyrrolidin-1-yl)quinazoline
• IUPAC传统名: 6,7-dimethoxy-2-{[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl}-4-(pyrrolidin-1-yl)quinazoline
• 别名: 6,7-dimethoxy-2-{[4-(1-piperidinylcarbonyl)-1-piperidinyl]methyl}-4-(1-pyrrolidinyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2490177
• LogD (pH = 7.4): 3.1382105
• Log P: 3.1773288
• 摩尔折射率: 134.2029 cm^3
• 极化性: 52.227993 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.28
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4