N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 740327
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(cc([nH]1)CN(c1cc(ncn1)OC)C)C(C)(C)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C14H21N5O/c1-14(2,3)11-6-10(17-18-11)8-19(4)12-7-13(20-5)16-9-15-12/h6-7,9H,8H2,1-5H3,(H,17,18)
• InChIKey: IQKZYEHQZLWYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4144945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0011778
• LogD (pH = 7.4): 3.0676703
• Log P: 3.068588
• 摩尔折射率: 80.7125 cm^3
• 极化性: 29.568596 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.77
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5