2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 409987
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C(C(=O)N(Cc2c3c(cncc3)ccc2)C)N)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C18H21N5O/c1-11-16(12(2)22-21-11)17(19)18(24)23(3)10-14-6-4-5-13-9-20-8-7-15(13)14/h4-9,17H,10,19H2,1-3H3,(H,21,22)
• InChIKey: WHQVCMWJNQKSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4030162
• LogD (pH = 7.4): 0.26970568
• Log P: 0.5607563
• 摩尔折射率: 94.3114 cm^3
• 极化性: 36.96703 Å^3
• 极化表面积: 87.9 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: 2
• Log P: 1.0
• LOG S: -2.41
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4