5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase编号: 377764
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(c2nc(ncc2OC)NCC2(CC2)Cn2nccc2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H21N7O/c1-23-13(4-8-20-23)15-14(25-2)10-18-16(22-15)19-11-17(5-6-17)12-24-9-3-7-21-24/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,18,19,22)
• InChIKey: PRIOMGOECMIDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 117.6853 cm^3
• 极化性: 36.524532 Å^3
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.273468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2189206
• LogD (pH = 7.4): 1.2220155
• Log P: 1.2220551