N2,N2-dimethyl-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 662056
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: c1(nc2c(cn1)C(NCc1nc(cs1)c1ccccc1)CCC2)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NCc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5S/c1-25(2)20-22-11-15-16(9-6-10-17(15)24-20)21-12-19-23-18(13-26-19)14-7-4-3-5-8-14/h3-5,7-8,11,13,16,21H,6,9-10,12H2,1-2H3
• InChIKey: CITKBDXTWKWJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9707202
• LogD (pH = 7.4): 3.500431
• Log P: 3.747131
• 摩尔折射率: 106.0151 cm^3
• 极化性: 41.612072 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.05
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4