methyl 4-[(2-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}quinazolin-4-yl)amino]butanoate

• ChemBase编号: 396584
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: n1c(sc2c1cccc2)CN(Cc1nc(c2c(n1)cccc2)NCCCC(=O)OC)C
• Canonical SMILES: COC(=O)CCCNc1nc(CN(Cc2nc3c(s2)cccc3)C)nc2c1cccc2
• InChI: InChI=1S/C23H25N5O2S/c1-28(15-21-26-18-10-5-6-11-19(18)31-21)14-20-25-17-9-4-3-8-16(17)23(27-20)24-13-7-12-22(29)30-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,24,25,27)
• InChIKey: OMOIHRQWHQHLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}quinazolin-4-yl)amino]butanoate
• IUPAC传统名: methyl 4-[(2-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}quinazolin-4-yl)amino]butanoate
• 别名: methyl 4-[(2-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-4-quinazolinyl)amino]butanoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9349916
• LogD (pH = 7.4): 4.0744147
• Log P: 4.0765157
• 摩尔折射率: 122.6796 cm^3
• 极化性: 49.105972 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.48
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9