2-(2-aminoethyl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]quinazolin-4-amine

• ChemBase编号: 711863
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c1(nc(nc2c1cccc2)CCN)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: NCCc1nc(NCC(c2sccc2C)N(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H25N5S/c1-13-9-11-25-18(13)16(24(2)3)12-21-19-14-6-4-5-7-15(14)22-17(23-19)8-10-20/h4-7,9,11,16H,8,10,12,20H2,1-3H3,(H,21,22,23)
• InChIKey: SVDKDBCTMCHTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]quinazolin-4-amine
• 别名: N~2~-[2-(2-aminoethyl)quinazolin-4-yl]-N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 19.265429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6595476
• LogD (pH = 7.4): 0.21750952
• Log P: 3.605304
• 摩尔折射率: 106.2243 cm^3
• 极化性: 41.23013 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -3.44
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7