N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 392021
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(cnc(n1)N[C@H]1[C@@H](COC)CCC1)c1cncnc1)c1ccc(cc1)C
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1ncc(c(n1)c1ccc(cc1)C)c1cncnc1
• InChI: InChI=1S/C22H25N5O/c1-15-6-8-16(9-7-15)21-19(18-10-23-14-24-11-18)12-25-22(27-21)26-20-5-3-4-17(20)13-28-2/h6-12,14,17,20H,3-5,13H2,1-2H3,(H,25,26,27)/t17-,20-/m1/s1
• InChIKey: AKHQHOAVJZTQGH-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-4-(4-methylphenyl)-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.845957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4346879
• LogD (pH = 7.4): 3.439134
• Log P: 3.439191
• 摩尔折射率: 111.9339 cm^3
• 极化性: 44.464817 Å^3
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.68
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6