N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazolin-4-amine

• ChemBase编号: 565374
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: c1(nc(nc2c1cccc2)CN1C(c2cnccc2)CCCC1)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(c1nc(CN2CCCCC2c2cccnc2)nc2c1cccc2)C
• InChI: InChI=1S/C29H33N5O2/c1-33(19-21-13-14-26(35-2)27(17-21)36-3)29-23-10-4-5-11-24(23)31-28(32-29)20-34-16-7-6-12-25(34)22-9-8-15-30-18-22/h4-5,8-11,13-15,17-18,25H,6-7,12,16,19-20H2,1-3H3
• InChIKey: HAMMKGBEACGAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}quinazolin-4-amine
• 别名: N-(3,4-dimethoxybenzyl)-N-methyl-2-{[2-(3-pyridinyl)-1-piperidinyl]methyl}-4-quinazolinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.557807
• LogD (pH = 7.4): 5.3165503
• Log P: 5.3436184
• 摩尔折射率: 143.4029 cm^3
• 极化性: 56.06547 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.24
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 6