7-(cyclopropanesulfonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 493899
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)c2ccccc2)N(C)C)CC1)C1CC1
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)S(=O)(=O)C1CC1)c1ccccc1)C
• InChI: InChI=1S/C18H22N4O2S/c1-21(2)18-15-10-11-22(25(23,24)14-8-9-14)12-16(15)19-17(20-18)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
• InChIKey: XSQVONPJVKNNSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropanesulfonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(cyclopropanesulfonyl)-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylsulfonyl)-N,N-dimethyl-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9227414
• LogD (pH = 7.4): 2.9550116
• Log P: 2.9554389
• 摩尔折射率: 109.5366 cm^3
• 极化性: 38.52858 Å^3

Provided by Chembridge

• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.77