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

• ChemBase编号: 481938
• 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)c2ccncc2)N(C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C17H23N5O2S/c1-4-11-25(23,24)22-10-7-14-15(12-22)19-16(20-17(14)21(2)3)13-5-8-18-9-6-13/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: PMLQMALAFDPVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(propane-1-sulfonyl)-2-(pyridin-4-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-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(propylsulfonyl)-2-pyridin-4-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): 1.9884522
• LogD (pH = 7.4): 2.0145376
• Log P: 2.0148797
• 摩尔折射率: 109.3173 cm^3
• 极化性: 38.370083 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: 1.72
• LOG S: -3.3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4