N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine

• ChemBase编号: 659573
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1ncncc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1ccncn1
• InChI: InChI=1S/C14H19N5/c1-11-7-12(2)19(18-11)9-14(4-5-14)8-16-13-3-6-15-10-17-13/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,15,16,17)
• InChIKey: LCZZWQDVYJHDHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0077841
• LogD (pH = 7.4): 1.241359
• Log P: 1.2453926
• 摩尔折射率: 87.7857 cm^3
• 极化性: 28.000095 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.97
• LOG S: -2.94
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5