N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 417870
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(nccc1C(C)C)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNc1nccc(n1)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)14-4-6-16-15(18-14)17-10-13-5-7-19(11-13)8-9-20-3/h4,6,12-13H,5,7-11H2,1-3H3,(H,16,17,18)
• InChIKey: JRBPZRRGDXXZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-isopropyl-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Log P: 1.6136113
• 摩尔折射率: 83.2678 cm^3
• 极化性: 31.34537 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.8217535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5154735
• LogD (pH = 7.4): 0.15169315

Provided by Chembridge

• Log P: 1.73
• LOG S: -2.02
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1