N,N,4-trimethyl-5-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 582022
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: C(=O)(N1C(C=CC1)C(C)C)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: CC(C1C=CCN1C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C15H22N4O/c1-10(2)13-7-6-8-19(13)14(20)12-9-16-15(18(4)5)17-11(12)3/h6-7,9-10,13H,8H2,1-5H3
• InChIKey: KGBKHXJUHAPSJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9247282
• LogD (pH = 7.4): 1.9256768
• Log P: 1.9256889
• 摩尔折射率: 82.3242 cm^3
• 极化性: 29.88372 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.83
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3