[(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 643653
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: C1(C(C1)(C)C)(CN(Cc1cnc(nc1)CCOC)C)c1ccccc1
• Canonical SMILES: COCCc1ncc(cn1)CN(CC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O/c1-20(2)15-21(20,18-8-6-5-7-9-18)16-24(3)14-17-12-22-19(23-13-17)10-11-25-4/h5-9,12-13H,10-11,14-16H2,1-4H3
• InChIKey: KNSMSJCMYWIBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[2-(2-methoxyethyl)pyrimidin-5-yl]methyl})methylamine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5266567
• LogD (pH = 7.4): 2.3023326
• Log P: 3.4617884
• 摩尔折射率: 102.501 cm^3
• 极化性: 39.73741 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.42
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 8