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

• ChemBase编号: 845272
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)c2ncccc2)N(C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccn1
• InChI: InChI=1S/C17H23N5O2S/c1-4-11-25(23,24)22-10-8-13-15(12-22)19-16(20-17(13)21(2)3)14-7-5-6-9-18-14/h5-7,9H,4,8,10-12H2,1-3H3
• InChIKey: RWKJRGPRYJNAAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4006696
• LogD (pH = 7.4): 2.401976
• Log P: 2.4019928
• 摩尔折射率: 108.9453 cm^3
• 极化性: 38.378284 Å^3
• 极化表面积: 79.29 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: 0
• Log P: 1.9
• LOG S: -3.46
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4