N,4,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 727846
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc(cc(n1)C)C)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C14H21N5/c1-5-6-12-8-13(18-17-12)9-19(4)14-15-10(2)7-11(3)16-14/h7-8H,5-6,9H2,1-4H3,(H,17,18)
• InChIKey: PBBPNXCVKPLFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N,4,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• 别名: N,4,6-trimethyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.399956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2653654
• LogD (pH = 7.4): 2.3744974
• Log P: 2.376087
• 摩尔折射率: 78.3324 cm^3
• 极化性: 28.731823 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.47
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5