N-methyl-N-{2-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 656854
• 分子式: C16H25N5O2S2
• 平均质量: 383.532
• 单一同位素质量: 383.14496707
• SMILES: c12c(N3CCC(CC3)NCCN(S(=O)(=O)C)C)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H25N5O2S2/c1-12-10-14-15(18-11-19-16(14)24-12)21-7-4-13(5-8-21)17-6-9-20(2)25(3,22)23/h10-11,13,17H,4-9H2,1-3H3
• InChIKey: LHHFBVBXBQCHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethyl}methanesulfonamide
• 别名: N-methyl-N-(2-{[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0735838
• LogD (pH = 7.4): -0.68562573
• Log P: 1.0259204
• 摩尔折射率: 101.8611 cm^3
• 极化性: 39.668186 Å^3
• 极化表面积: 78.43 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: 1.47
• LOG S: -2.24
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5