N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 532666
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1c(c(ncn1)C)C
• Canonical SMILES: Cc1cc(n(n1)CC1(CNc2ncnc(c2C)C)CC1)C
• InChI: InChI=1S/C16H23N5/c1-11-7-12(2)21(20-11)9-16(5-6-16)8-17-15-13(3)14(4)18-10-19-15/h7,10H,5-6,8-9H2,1-4H3,(H,17,18,19)
• InChIKey: NIKXKOCAQFAKJY-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)-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5,6-dimethylpyrimidin-4-amine
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3389722
• LogD (pH = 7.4): 1.8761134
• Log P: 1.890184
• 摩尔折射率: 97.4184 cm^3
• 极化性: 31.527452 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: 2.89
• LOG S: -4.08
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5