2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-amine

• ChemBase编号: 416138
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: n1c(c(sc1C)CNc1nc(nc2c1cccc2)CCN)CC
• Canonical SMILES: NCCc1nc(NCc2sc(nc2CC)C)c2c(n1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-3-13-15(23-11(2)20-13)10-19-17-12-6-4-5-7-14(12)21-16(22-17)8-9-18/h4-7H,3,8-10,18H2,1-2H3,(H,19,21,22)
• InChIKey: MSVUCGDSWPPOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 18.086119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20216103
• LogD (pH = 7.4): 0.9483469
• Log P: 2.9482949
• 摩尔折射率: 95.2555 cm^3
• 极化性: 36.885223 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.44
• LOG S: -2.67
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6