N-(cyclopropylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 775835
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCC1CC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCC1CC1
• InChI: InChI=1S/C12H15N5/c1-17-8-10(7-15-17)11-4-5-13-12(16-11)14-6-9-2-3-9/h4-5,7-9H,2-3,6H2,1H3,(H,13,14,16)
• InChIKey: UFJYCAQKQGIJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(cyclopropylmethyl)-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.595139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4403493
• LogD (pH = 7.4): 1.4427816
• Log P: 1.4428127
• 摩尔折射率: 78.4717 cm^3
• 极化性: 25.842844 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.49
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4