4-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 463071
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(nc(ccn1)C)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1ccnc(n1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H22N4/c1-14-9-11-19-17(20-14)18-10-5-13-21-12-4-7-15-6-2-3-8-16(15)21/h2-3,6,8-9,11H,4-5,7,10,12-13H2,1H3,(H,18,19,20)
• InChIKey: PSJYTTIVILBEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-4-methylpyrimidin-2-amine
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.015553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4675555
• LogD (pH = 7.4): 2.7812886
• Log P: 2.7868514
• 摩尔折射率: 88.7472 cm^3
• 极化性: 32.426098 Å^3
• 极化表面积: 41.05 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: 2
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.24
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5