4-(4-methanesulfonylphenyl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 830440
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(c2c(n1)CCCC2)c1ccc(S(=O)(=O)C)cc1)N(C)C
• Canonical SMILES: CN(c1nc2CCCCc2c(n1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-20(2)17-18-15-7-5-4-6-14(15)16(19-17)12-8-10-13(11-9-12)23(3,21)22/h8-11H,4-7H2,1-3H3
• InChIKey: DMXLSBOXURXTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N,N-dimethyl-4-[4-(methylsulfonyl)phenyl]-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.685518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0261989
• LogD (pH = 7.4): 3.0359933
• Log P: 3.0361197
• 摩尔折射率: 92.9231 cm^3
• 极化性: 36.767834 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.96
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3