N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 582693
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H21N5O/c1-19-6-5-16-15(19)10-20(13-3-4-13)9-12-7-17-14(11-21-2)18-8-12/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: GGHUHNKVFMFNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11294981
• LogD (pH = 7.4): 0.6357499
• Log P: 0.66480505
• 摩尔折射率: 81.3451 cm^3
• 极化性: 31.083311 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -1.5
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7