N,N-dimethyl-5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 472747
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(ncc(cn1)CN(Cc1n[nH]c(c1)CCC)C)N(C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C15H24N6/c1-5-6-13-7-14(19-18-13)11-21(4)10-12-8-16-15(17-9-12)20(2)3/h7-9H,5-6,10-11H2,1-4H3,(H,18,19)
• InChIKey: YJVWFXUBIARYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.405374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.22766
• LogD (pH = 7.4): 2.024516
• Log P: 2.0547435
• 摩尔折射率: 87.6921 cm^3
• 极化性: 32.25257 Å^3
• 极化表面积: 60.94 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: 2.32
• LOG S: -2.28
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7