2-amino-N-[3-(benzyloxy)pyridin-2-yl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 475725
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: N(C(=O)c1nc(nc(c1)C)N)c1ncccc1OCc1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)Nc1ncccc1OCc1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-12-10-14(22-18(19)21-12)17(24)23-16-15(8-5-9-20-16)25-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,19,21,22)(H,20,23,24)
• InChIKey: JYFKLLOUAKOEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(benzyloxy)pyridin-2-yl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[3-(benzyloxy)pyridin-2-yl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[3-(benzyloxy)-2-pyridinyl]-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.855789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4517825
• LogD (pH = 7.4): 2.4521368
• Log P: 2.4522877
• 摩尔折射率: 96.3541 cm^3
• 极化性: 35.281757 Å^3
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5