N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

• ChemBase编号: 699557
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(C(C1)(C)C)(CN(c1cc(ncn1)COC)C)c1ccccc1
• Canonical SMILES: COCc1ncnc(c1)N(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C19H25N3O/c1-18(2)12-19(18,15-8-6-5-7-9-15)13-22(3)17-10-16(11-23-4)20-14-21-17/h5-10,14H,11-13H2,1-4H3
• InChIKey: PEDRXEAEMUFISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5756652
• LogD (pH = 7.4): 3.5887642
• Log P: 3.5889337
• 摩尔折射率: 93.9681 cm^3
• 极化性: 35.72731 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 3.75
• LOG S: -4.65
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6