2-(dimethylamino)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 720702
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(nc(nc1)N(C)C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O4S/c1-10-12(8-16-14(17-10)18(2)3)13(20)15-7-11-9-19(5-6-23-11)24(4,21)22/h8,11H,5-7,9H2,1-4H3,(H,15,20)
• InChIKey: GVPKOFXKVUNTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0677805
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3768973
• LogD (pH = 7.4): -1.3759165
• Log P: -1.3759038
• 摩尔折射率: 90.2995 cm^3
• 极化性: 34.43987 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.09
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4