2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 419532
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(CC(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21N5O/c1-12-17(13(2)23-19(20)22-12)9-18(25)24(3)11-15-6-4-5-14-10-21-8-7-16(14)15/h4-8,10H,9,11H2,1-3H3,(H2,20,22,23)
• InChIKey: JIZXBXUJTVKTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6560313
• LogD (pH = 7.4): 0.9325041
• Log P: 0.9367711
• 摩尔折射率: 98.3808 cm^3
• 极化性: 37.983845 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.49
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4