N-[3-(dimethylamino)-1-phenylpropyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 698403
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C18H25N5O/c1-4-19-18-20-12-15(13-21-18)17(24)22-16(10-11-23(2)3)14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3,(H,22,24)(H,19,20,21)
• InChIKey: HEAZNOCBUHCTKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.793522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.745566
• LogD (pH = 7.4): -0.19304694
• Log P: 1.4952683
• 摩尔折射率: 98.7531 cm^3
• 极化性: 36.522038 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.89
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8