N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 365089
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1(CC1)COc1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1(COc2ccccc2)CC1)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-19(16(2)26(3)25-15)18-9-12-22-20(24-18)23-13-21(10-11-21)14-27-17-7-5-4-6-8-17/h4-9,12H,10-11,13-14H2,1-3H3,(H,22,23,24)
• InChIKey: FVDHETJXGCQLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.348651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.20161
• LogD (pH = 7.4): 3.205081
• Log P: 3.2051253
• 摩尔折射率: 118.6456 cm^3
• 极化性: 41.48902 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.85
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7