5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 612918
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C16H24N4O/c1-5-6-8-13-9-7-10-20(13)15(21)14-11-17-16(19(3)4)18-12(14)2/h7,9,11,13H,5-6,8,10H2,1-4H3
• InChIKey: PTIKGRLXWASUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4488926
• LogD (pH = 7.4): 2.4498413
• Log P: 2.4498534
• 摩尔折射率: 87.0546 cm^3
• 极化性: 31.723402 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5