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

• ChemBase编号: 359444
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1c(cc(nc1C)C(C)C)NCc1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)CNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C13H19N5/c1-8(2)12-6-13(16-10(4)15-12)14-7-11-5-9(3)17-18-11/h5-6,8H,7H2,1-4H3,(H,17,18)(H,14,15,16)
• InChIKey: UNMLHMGECPGQOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.605408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98915607
• LogD (pH = 7.4): 2.147189
• Log P: 2.233406
• 摩尔折射率: 74.4159 cm^3
• 极化性: 26.886824 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.9
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4