2-amino-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 359299
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n1c(nc(cc1C(=O)NCC1(CC1)Cn1nccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C14H18N6O/c1-10-7-11(19-13(15)18-10)12(21)16-8-14(3-4-14)9-20-6-2-5-17-20/h2,5-7H,3-4,8-9H2,1H3,(H,16,21)(H2,15,18,19)
• InChIKey: FQMAHQVUNCIFPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-methyl-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.162101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28736943
• LogD (pH = 7.4): 0.28860644
• Log P: 0.2886223
• 摩尔折射率: 90.3782 cm^3
• 极化性: 29.202816 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.63
• LOG S: -1.83
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5