N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 329622
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(cn(nc1)C)c1nc(N[C@H]2[C@@H](COC)CCC2)ncc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H21N5O/c1-20-9-12(8-17-20)14-6-7-16-15(19-14)18-13-5-3-4-11(13)10-21-2/h6-9,11,13H,3-5,10H2,1-2H3,(H,16,18,19)/t11-,13-/m1/s1
• InChIKey: VKMKBUGWODINMI-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(cis)-2-(methoxymethyl)cyclopentyl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.901078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6276392
• LogD (pH = 7.4): 1.6298859
• Log P: 1.6299146
• 摩尔折射率: 93.9956 cm^3
• 极化性: 32.056778 Å^3
• 极化表面积: 64.86 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: 2.07
• LOG S: -3.06
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5