2-amino-6-methyl-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-4-carboxamide

• ChemBase编号: 383526
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(nc(cc1C(=O)NCC(Oc1cnccc1)C)C)N
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H17N5O2/c1-9-6-12(19-14(15)18-9)13(20)17-7-10(2)21-11-4-3-5-16-8-11/h3-6,8,10H,7H2,1-2H3,(H,17,20)(H2,15,18,19)
• InChIKey: PDKVKLFADFIFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-[2-(pyridin-3-yloxy)propyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.135033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.26515397
• LogD (pH = 7.4): 0.33312932
• Log P: 0.33408457
• 摩尔折射率: 78.3774 cm^3
• 极化性: 29.21894 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: 1.22
• LOG S: -2.34
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5