2-(dimethylamino)-N-[2-(dimethylamino)-1-phenylethyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 687788
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)c1cnc(nc1C)N(C)C)C)c1ccccc1)C
• InChI: InChI=1S/C19H27N5O/c1-14-16(12-20-19(21-14)23(4)5)18(25)24(6)17(13-22(2)3)15-10-8-7-9-11-15/h7-12,17H,13H2,1-6H3
• InChIKey: MSQCWNSVYJCUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(dimethylamino)-1-phenylethyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(dimethylamino)-1-phenylethyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[2-(dimethylamino)-1-phenylethyl]-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50493634
• LogD (pH = 7.4): 1.2686648
• Log P: 2.0688126
• 摩尔折射率: 102.8621 cm^3
• 极化性: 38.285675 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.55
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6