N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidin-4-amine

• ChemBase编号: 316703
• 分子式: C25H28N4O2S2
• 平均质量: 480.64542
• 单一同位素质量: 480.16536816
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N(Cc2sc3c(c2)cccc3)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H28N4O2S2/c1-17-22-9-8-21(33(3,30)31)15-23(22)27-25(26-17)29-12-10-19(11-13-29)28(2)16-20-14-18-6-4-5-7-24(18)32-20/h4-9,14-15,19H,10-13,16H2,1-3H3
• InChIKey: FSSVGLUESDAWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidin-4-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpiperidin-4-amine
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-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: 0
• LogD (pH = 5.5): 0.51536804
• LogD (pH = 7.4): 1.6350508
• Log P: 3.9433146
• 摩尔折射率: 134.9581 cm^3
• 极化性: 54.393787 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 4.18
• LOG S: -5.13
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4