2-(dimethylamino)-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 819656
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H21N5O/c1-13-17(11-21-19(22-13)23(2)3)18(25)24(4)12-15-7-5-6-14-10-20-9-8-16(14)15/h5-11H,12H2,1-4H3
• InChIKey: SLXHCVQSIGHFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6516773
• LogD (pH = 7.4): 1.7605743
• Log P: 1.7622054
• 摩尔折射率: 99.4661 cm^3
• 极化性: 37.847683 Å^3
• 极化表面积: 62.22 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: 1.8
• LOG S: -3.18
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4