4-[4-(ethanesulfonyl)piperazin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine

• ChemBase编号: 822471
• 分子式: C15H26N6O2S
• 平均质量: 354.47094
• 单一同位素质量: 354.1837951
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)c1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C15H26N6O2S/c1-4-24(22,23)21-9-7-20(8-10-21)14-12-5-6-16-11-13(12)17-15(18-14)19(2)3/h16H,4-11H2,1-3H3
• InChIKey: JXZBZJWZVIJZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(ethanesulfonyl)piperazin-1-yl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
• 别名: 4-[4-(ethylsulfonyl)piperazin-1-yl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.02809
• LogD (pH = 7.4): -0.3046118
• Log P: 0.29682586
• 摩尔折射率: 96.6691 cm^3
• 极化性: 36.41932 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 0.4
• LOG S: -1.12
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3