6-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 637085
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: N1(C(CCNc2ncnc(c2)OC)CCC1)C
• Canonical SMILES: COc1ncnc(c1)NCCC1CCCN1C
• InChI: InChI=1S/C12H20N4O/c1-16-7-3-4-10(16)5-6-13-11-8-12(17-2)15-9-14-11/h8-10H,3-7H2,1-2H3,(H,13,14,15)
• InChIKey: KZGGLUPBUDOPQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.35859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.296433
• LogD (pH = 7.4): -0.8051135
• Log P: 1.0979261
• 摩尔折射率: 70.102 cm^3
• 极化性: 25.884464 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.0
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5