5-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase编号: 608419
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: C1(CC1)(Cn1cncc1)CNc1ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C14H19N5/c1-2-12-7-16-13(17-8-12)18-9-14(3-4-14)10-19-6-5-15-11-19/h5-8,11H,2-4,9-10H2,1H3,(H,16,17,18)
• InChIKey: MDZHHWUFJNVLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine
• 别名: 5-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.182314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0997299
• LogD (pH = 7.4): 1.5660089
• Log P: 1.6341256
• 摩尔折射率: 76.2673 cm^3
• 极化性: 28.091099 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: 1.45
• LOG S: -2.32
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6