4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 832523
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(Cc1n[nH]cc1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C16H18N6/c1-11-4-5-14(12(2)19-11)15-7-8-17-16(20-15)22(3)10-13-6-9-18-21-13/h4-9H,10H2,1-3H3,(H,18,21)
• InChIKey: KIQOSNRUDGSAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.185435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5366825
• LogD (pH = 7.4): 2.0134473
• Log P: 2.024838
• 摩尔折射率: 86.665 cm^3
• 极化性: 33.349594 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4