N-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 693432
• 分子式: C14H21N5O4S
• 平均质量: 355.41264
• 单一同位素质量: 355.13142518
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CNS(=O)(=O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CNS(=O)(=O)C
• InChI: InChI=1S/C14H21N5O4S/c1-24(21,22)17-8-13(20)19-3-2-11-12(9-19)15-10-16-14(11)18-4-6-23-7-5-18/h10,17H,2-9H2,1H3
• InChIKey: WPNINJZGXTXZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-[2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.957957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8037019
• LogD (pH = 7.4): -1.7881358
• Log P: -1.7868565
• 摩尔折射率: 88.5447 cm^3
• 极化性: 33.99691 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.97
• LOG S: -1.42
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3