2-methyl-N4-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 739233
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C1(CC1)(CNc1nc(nc(c1)N)C)COc1ccccc1
• Canonical SMILES: Nc1cc(NCC2(CC2)COc2ccccc2)nc(n1)C
• InChI: InChI=1S/C16H20N4O/c1-12-19-14(17)9-15(20-12)18-10-16(7-8-16)11-21-13-5-3-2-4-6-13/h2-6,9H,7-8,10-11H2,1H3,(H3,17,18,19,20)
• InChIKey: HDVWRVRKQNETGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N4-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: 2-methyl-N4-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrimidine-4,6-diamine
• 别名: 2-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38387093
• LogD (pH = 7.4): 1.7260187
• Log P: 2.8009353
• 摩尔折射率: 85.2426 cm^3
• 极化性: 31.324265 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 2.11
• LOG S: -3.14
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6