7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 443152
• 分子式: C23H28ClN5OS
• 平均质量: 458.01932
• 单一同位素质量: 457.17030922
• SMILES: n1c(sc2c1CCCC2)CN(Cc1nc(c2c(n1)cc(cc2)Cl)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H28ClN5OS/c1-29(14-22-27-18-6-2-3-7-20(18)31-22)13-21-26-19-11-15(24)8-9-17(19)23(28-21)25-12-16-5-4-10-30-16/h8-9,11,16H,2-7,10,12-14H2,1H3,(H,25,26,28)
• InChIKey: ASMKFUCXBDRDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• 别名: 7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.372086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.75437
• LogD (pH = 7.4): 4.844985
• Log P: 4.846272
• 摩尔折射率: 126.5652 cm^3
• 极化性: 49.11754 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.05
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 7