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

• ChemBase编号: 830055
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(nc(nc2c1cccc2)CCN)N(CC1CN(CC1)CC)CC
• Canonical SMILES: NCCc1nc(N(CC2CCN(C2)CC)CC)c2c(n1)cccc2
• InChI: InChI=1S/C19H29N5/c1-3-23-12-10-15(13-23)14-24(4-2)19-16-7-5-6-8-17(16)21-18(22-19)9-11-20/h5-8,15H,3-4,9-14,20H2,1-2H3
• InChIKey: KZTQBOGBQFAWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7395947
• LogD (pH = 7.4): -1.1094947
• Log P: 2.8398664
• 摩尔折射率: 101.2926 cm^3
• 极化性: 39.74142 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 2.94
• LOG S: -3.09
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 7