6-cyclopropyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine

• ChemBase编号: 739410
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1(c(ncc1)C)CC1(CC1)CNc1cc(C2CC2)ncn1
• Canonical SMILES: Cc1nccn1CC1(CC1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H21N5/c1-12-17-6-7-21(12)10-16(4-5-16)9-18-15-8-14(13-2-3-13)19-11-20-15/h6-8,11,13H,2-5,9-10H2,1H3,(H,18,19,20)
• InChIKey: MVTZTHPHGILMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-({1-[(2-methyl-1H-imidazol-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): 0.23323245
• LogD (pH = 7.4): 1.3749633
• Log P: 1.6260381
• 摩尔折射率: 83.424 cm^3
• 极化性: 30.962475 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: 1.81
• LOG S: -3.81
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6