1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine

• ChemBase编号: 329906
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCc2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCCC(CC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C27H30N4O2S/c1-19-24-13-12-23(34(2,32)33)17-26(24)30-27(29-19)31-15-6-10-22(14-16-31)28-18-21-9-5-8-20-7-3-4-11-25(20)21/h3-5,7-9,11-13,17,22,28H,6,10,14-16,18H2,1-2H3
• InChIKey: XYIKGWKKNZPJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-(naphthalen-1-ylmethyl)azepan-4-amine
• 别名: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(1-naphthylmethyl)-4-azepanamine

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): 0.832937
• LogD (pH = 7.4): 1.4254342
• Log P: 4.058642
• 摩尔折射率: 137.634 cm^3
• 极化性: 55.775326 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.02
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4