N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 596542
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(Cc1cnc(nc1)N)C)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc(nc1)N)C)C(Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C19H20N4O2/c1-13(18(24)23(2)12-14-10-21-19(20)22-11-14)25-17-8-7-15-5-3-4-6-16(15)9-17/h3-11,13H,12H2,1-2H3,(H2,20,21,22)
• InChIKey: MDVQUAPGQXUKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-2-(2-naphthyloxy)propanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.0

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.50085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.140642
• LogD (pH = 7.4): 2.143001
• Log P: 2.1430311
• 摩尔折射率: 97.0888 cm^3
• 极化性: 37.866936 Å^3
• 极化表面积: 81.34 Å^2