N-cyclohexyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinazolin-4-amine

• ChemBase编号: 434184
• 分子式: C22H29N5S
• 平均质量: 395.56416
• 单一同位素质量: 395.21436695
• SMILES: c1(nc(nc2c1cccc2)CN(C(c1nc(cs1)C)C)C)NC1CCCCC1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(NC2CCCCC2)c2c(n1)cccc2
• InChI: InChI=1S/C22H29N5S/c1-15-14-28-22(23-15)16(2)27(3)13-20-25-19-12-8-7-11-18(19)21(26-20)24-17-9-5-4-6-10-17/h7-8,11-12,14,16-17H,4-6,9-10,13H2,1-3H3,(H,24,25,26)
• InChIKey: DPPRUZYQRWEWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinazolin-4-amine
• IUPAC传统名: N-cyclohexyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)quinazolin-4-amine
• 别名: N-cyclohexyl-2-({methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino}methyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 19.40777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.784279
• LogD (pH = 7.4): 4.9122825
• Log P: 4.9141846
• 摩尔折射率: 116.6088 cm^3
• 极化性: 45.53591 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.31
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6