N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 592540
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S(=O)(=O)(N1CC(CNc2nc(nc3c2CCNC3)N(C)C)CCC1)C
• Canonical SMILES: CN(c1nc(NCC2CCCN(C2)S(=O)(=O)C)c2c(n1)CNCC2)C
• InChI: InChI=1S/C16H28N6O2S/c1-21(2)16-19-14-10-17-7-6-13(14)15(20-16)18-9-12-5-4-8-22(11-12)25(3,23)24/h12,17H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: DCUQDKOCJZGKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-methanesulfonylpiperidin-3-yl)methyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4981563
• LogD (pH = 7.4): -0.773158
• Log P: -0.16559303
• 摩尔折射率: 101.6821 cm^3
• 极化性: 38.2529 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.04
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4