4-cyclobutyl-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 467012
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1([nH]nc(c1)CNc1nc(cc(n1)C)C1CCC1)C1CC1
• Canonical SMILES: Cc1nc(NCc2n[nH]c(c2)C2CC2)nc(c1)C1CCC1
• InChI: InChI=1S/C16H21N5/c1-10-7-14(11-3-2-4-11)19-16(18-10)17-9-13-8-15(21-20-13)12-5-6-12/h7-8,11-12H,2-6,9H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: ITPJLQKWGUXHNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.800799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3440082
• LogD (pH = 7.4): 2.42079
• Log P: 2.4218645
• 摩尔折射率: 84.1662 cm^3
• 极化性: 30.957775 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 3.0
• LOG S: -3.83
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5