1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 508490
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(N2CC(CC2)N(CC)CC)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C24H37N5O/c1-5-27(6-2)20-12-15-29(17-20)19-10-13-28(14-11-19)24-25-18(4)22-16-21(30-7-3)8-9-23(22)26-24/h8-9,16,19-20H,5-7,10-15,17H2,1-4H3
• InChIKey: RIATUHRRKOIFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-[1-(6-ethoxy-4-methylquinazolin-2-yl)piperidin-4-yl]-N,N-diethylpyrrolidin-3-amine
• 别名: 1-[1-(6-ethoxy-4-methyl-2-quinazolinyl)-4-piperidinyl]-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7500282
• LogD (pH = 7.4): 0.54240626
• Log P: 3.2496676
• 摩尔折射率: 124.5124 cm^3
• 极化性: 48.87518 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.33
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2