N-[2-(furan-2-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 316670
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)NCCc1occc1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C21H26N4O3S/c1-15-19-6-5-18(29(2,26)27)14-20(19)24-21(23-15)25-11-8-16(9-12-25)22-10-7-17-4-3-13-28-17/h3-6,13-14,16,22H,7-12H2,1-2H3
• InChIKey: RWPHOKZLACDEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[2-(2-furyl)ethyl]-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5270058
• LogD (pH = 7.4): -0.6034755
• Log P: 1.6720089
• 摩尔折射率: 113.7955 cm^3
• 极化性: 45.003742 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.34
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5