N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 643410
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(ncc(C(=O)NCc2ncc(nc2)C)cn1)N1CCOCC1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H18N6O2/c1-11-6-17-13(9-16-11)10-18-14(22)12-7-19-15(20-8-12)21-2-4-23-5-3-21/h6-9H,2-5,10H2,1H3,(H,18,22)
• InChIKey: RXCAKQGRFRXNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4995775
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8057146
• LogD (pH = 7.4): -0.8056496
• Log P: -0.80564845
• 摩尔折射率: 84.5146 cm^3
• 极化性: 31.315928 Å^3
• 极化表面积: 93.13 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: -0.24
• LOG S: -2.6
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 4