4-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 793353
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: c12c(ncnc1CN(C(=O)CCCS(=O)(=O)N)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H21N5O3S/c1-17(2)13-10-5-6-18(8-11(10)15-9-16-13)12(19)4-3-7-22(14,20)21/h9H,3-8H2,1-2H3,(H2,14,20,21)
• InChIKey: CDYSFCREQYFCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1350268
• LogD (pH = 7.4): -1.1144572
• Log P: -1.114169
• 摩尔折射率: 84.1517 cm^3
• 极化性: 32.137054 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.04
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 5