N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 721201
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cnc(nc1)C(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S/c1-10(2)13-15-6-11(7-16-13)14(19)17-8-12-9-18(4-5-22-12)23(3,20)21/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,17,19)
• InChIKey: JSSNXFGOSJLWMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5355763
• LogD (pH = 7.4): -0.53556865
• Log P: -0.5355678
• 摩尔折射率: 85.1592 cm^3
• 极化性: 33.27583 Å^3
• 极化表面积: 101.49 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: -0.73
• LOG S: -2.38
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4