N-[(2-aminopyrimidin-5-yl)methyl]-N,2,6,8-tetramethylquinoline-4-carboxamide

• ChemBase编号: 500528
• 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(c1)C)c(cc(c2)C)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1cc(C)nc2c1cc(C)cc2C)C
• InChI: InChI=1S/C19H21N5O/c1-11-5-12(2)17-15(6-11)16(7-13(3)23-17)18(25)24(4)10-14-8-21-19(20)22-9-14/h5-9H,10H2,1-4H3,(H2,20,21,22)
• InChIKey: GORBZTALQJURHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2,6,8-tetramethylquinoline-4-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-N,2,6,8-tetramethylquinoline-4-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-N,2,6,8-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): 2.2304735
• LogD (pH = 7.4): 2.2378345
• Log P: 2.2379286
• 摩尔折射率: 99.4483 cm^3
• 极化性: 37.6972 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