2-(2-aminoethyl)-N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine

• ChemBase编号: 816667
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(N(Cc2c(ccs2)C)C2CC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N(C2CC2)Cc2sccc2C)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4S/c1-13-9-11-24-17(13)12-23(14-6-7-14)19-15-4-2-3-5-16(15)21-18(22-19)8-10-20/h2-5,9,11,14H,6-8,10,12,20H2,1H3
• InChIKey: MCTPRUCJPYLIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-cyclopropyl-N-[(3-methyl-2-thienyl)methyl]quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4802926
• LogD (pH = 7.4): 2.6264632
• Log P: 4.6253014
• 摩尔折射率: 99.981 cm^3
• 极化性: 38.970734 Å^3
• 极化表面积: 55.04 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: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.64
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 6