2-amino-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 333223
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: C(=O)(N1CCC(NC(=O)c2c(nc(nc2)N)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)NC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C16H24N6O3/c1-11-13(10-18-15(17)19-11)14(23)20-12-2-4-21(5-3-12)16(24)22-6-8-25-9-7-22/h10,12H,2-9H2,1H3,(H,20,23)(H2,17,18,19)
• InChIKey: LPUZVYNRIFVEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.236621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7477663
• LogD (pH = 7.4): -1.7457373
• Log P: -1.7457113
• 摩尔折射率: 93.2022 cm^3
• 极化性: 34.385483 Å^3
• 极化表面积: 113.68 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: 2
• Log P: -0.66
• LOG S: -2.49
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2