N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 480724
• 分子式: C22H30N6S
• 平均质量: 410.5788
• 单一同位素质量: 410.22526599
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(CC1)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NCCSc1nccn1C
• InChI: InChI=1S/C22H30N6S/c1-15-13-19-17(3)25-21(26-20(19)14-16(15)2)28-9-5-18(6-10-28)23-8-12-29-22-24-7-11-27(22)4/h7,11,13-14,18,23H,5-6,8-10,12H2,1-4H3
• InChIKey: DWLKWCVHUQILGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48064977
• LogD (pH = 7.4): 1.8382658
• Log P: 3.9735723
• 摩尔折射率: 122.3813 cm^3
• 极化性: 47.4166 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.67
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6