3-{[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}benzonitrile

• ChemBase编号: 622785
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N(C)C)CC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-19-16-11-22(8-7-15(16)17(20-12)21(2)3)25(23,24)14-6-4-5-13(9-14)10-18/h4-6,9H,7-8,11H2,1-3H3
• InChIKey: YBEAHCQWSGKDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]sulfonyl}benzonitrile
• IUPAC传统名: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl]benzonitrile
• 别名: 3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]sulfonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1098573
• LogD (pH = 7.4): 2.2925956
• Log P: 2.2955058
• 摩尔折射率: 97.1617 cm^3
• 极化性: 36.63839 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.71
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 2