6-cyclopropyl-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 830998
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(cc(C2CC2)ncn1)N(CCn1cncc1)C
• Canonical SMILES: CN(c1ncnc(c1)C1CC1)CCn1cncc1
• InChI: InChI=1S/C13H17N5/c1-17(6-7-18-5-4-14-10-18)13-8-12(11-2-3-11)15-9-16-13/h4-5,8-11H,2-3,6-7H2,1H3
• InChIKey: RLPZHXDPKCXYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[2-(imidazol-1-yl)ethyl]-N-methylpyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[2-(1H-imidazol-1-yl)ethyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71071416
• LogD (pH = 7.4): 1.4967511
• Log P: 1.5703301
• 摩尔折射率: 71.3956 cm^3
• 极化性: 26.245155 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.21
• LOG S: -2.45
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5