5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrimidin-2-amine

• ChemBase编号: 835683
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: C1(CC1)(CNc1ncc(cn1)C)COc1ccccc1
• Canonical SMILES: Cc1cnc(nc1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-13-9-17-15(18-10-13)19-11-16(7-8-16)12-20-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11-12H2,1H3,(H,17,18,19)
• InChIKey: XAGNEOSYVSUKSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.200378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.92435
• LogD (pH = 7.4): 2.9266503
• Log P: 2.9266796
• 摩尔折射率: 80.278 cm^3
• 极化性: 30.193668 Å^3
• 极化表面积: 47.04 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: 3.15
• LOG S: -3.85
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6