7-(3-methanesulfonylbenzoyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 499358
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(nc(nc1CN(C(=O)c1cc(S(=O)(=O)C)ccc1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-12-19-16-11-22(9-8-15(16)17(20-12)21(2)3)18(23)13-6-5-7-14(10-13)26(4,24)25/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: JNYONNLSAYSTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-methanesulfonylbenzoyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(3-methanesulfonylbenzoyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-[3-(methylsulfonyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.681385
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2115399
• LogD (pH = 7.4): 1.4027371
• Log P: 1.4058162
• 摩尔折射率: 102.3642 cm^3
• 极化性: 38.354546 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.94
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3