N-[(2-aminopyrimidin-5-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide

• ChemBase编号: 428099
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(Cc2cnc(nc2)N)C)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N(Cc1cnc(nc1)N)C)c(c(n2)C)C
• InChI: InChI=1S/C19H21N5O/c1-11-5-6-16-15(7-11)17(12(2)13(3)23-16)18(25)24(4)10-14-8-21-19(20)22-9-14/h5-9H,10H2,1-4H3,(H2,20,21,22)
• InChIKey: KVAMTZOOXMPCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2,3,6-tetramethylquinoline-4-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N,2,3,6-tetramethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.223533
• LogD (pH = 7.4): 2.2377453
• Log P: 2.2379286
• 摩尔折射率: 99.4483 cm^3
• 极化性: 37.696453 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.71
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3