5-methyl-N4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 440680
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(c(cnc1N)C)NCC1(CC1)Cn1nccc1
• Canonical SMILES: Nc1ncc(c(n1)NCC1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C13H18N6/c1-10-7-15-12(14)18-11(10)16-8-13(3-4-13)9-19-6-2-5-17-19/h2,5-7H,3-4,8-9H2,1H3,(H3,14,15,16,18)
• InChIKey: BTDVMKDWCQAYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.647549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.004343184
• LogD (pH = 7.4): 1.0719622
• Log P: 1.2777425
• 摩尔折射率: 87.7321 cm^3
• 极化性: 27.389845 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.43
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5