N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 605397
• 分子式: C23H20N4O
• 平均质量: 368.4311
• 单一同位素质量: 368.16371128
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H20N4O/c1-16-25-14-21(22(26-16)17-7-4-3-5-8-17)23(28)27(2)15-19-10-6-9-18-13-24-12-11-20(18)19/h3-14H,15H2,1-2H3
• InChIKey: TXIBYWMMXXAHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,2-dimethyl-4-phenyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.229966
• LogD (pH = 7.4): 3.3389478
• Log P: 3.3405802
• 摩尔折射率: 109.8886 cm^3
• 极化性: 44.0646 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4