2-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methylpyrimidin-4-amine

• ChemBase编号: 459861
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: C1(CC1)(Cn1cncc1)CNc1nc(nc(c1)C)CC
• Canonical SMILES: CCc1nc(NCC2(CC2)Cn2cncc2)cc(n1)C
• InChI: InChI=1S/C15H21N5/c1-3-13-18-12(2)8-14(19-13)17-9-15(4-5-15)10-20-7-6-16-11-20/h6-8,11H,3-5,9-10H2,1-2H3,(H,17,18,19)
• InChIKey: XKGWWEOUCOYGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012335102
• LogD (pH = 7.4): 1.8435308
• Log P: 2.0508525
• 摩尔折射率: 80.8354 cm^3
• 极化性: 29.850428 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6