2-(dimethylamino)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 546752
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)OC)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-14(11-20-19(21-12)24(2)3)18(26)25(4)9-8-17-22-15-7-6-13(27-5)10-16(15)23-17/h6-7,10-11H,8-9H2,1-5H3,(H,22,23)
• InChIKey: LOUUHHKDLGDYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.138745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9713914
• LogD (pH = 7.4): 1.4183218
• Log P: 1.4291672
• 摩尔折射率: 104.5729 cm^3
• 极化性: 39.910275 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.84
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6