N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}cyclopropanamine

• ChemBase编号: 667460
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O/c1-21-5-4-18-16(21)13-23(15-2-3-15)12-14-10-19-17(20-11-14)22-6-8-24-9-7-22/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3
• InChIKey: JLRUKLLSBGGMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.095127925
• LogD (pH = 7.4): 0.8936431
• Log P: 0.9278718
• 摩尔折射率: 93.7164 cm^3
• 极化性: 35.18613 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.12
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6