4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 729410
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCC1CCCN1C
• InChI: InChI=1S/C18H28N6/c1-4-11-24-14(2)16(13-21-24)17-8-10-20-18(22-17)19-9-7-15-6-5-12-23(15)3/h8,10,13,15H,4-7,9,11-12H2,1-3H3,(H,19,20,22)
• InChIKey: MVWUGBHBMABODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.666349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.017226
• LogD (pH = 7.4): 0.45584312
• Log P: 2.2852957
• 摩尔折射率: 111.0477 cm^3
• 极化性: 38.352535 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 10