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

• ChemBase编号: 726458
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C17H19N5O/c1-21-7-6-18-16(21)12-22(14-4-5-14)11-13-9-19-17(20-10-13)15-3-2-8-23-15/h2-3,6-10,14H,4-5,11-12H2,1H3
• InChIKey: WCRPQPTYFZMZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0114235
• LogD (pH = 7.4): 1.7639843
• Log P: 1.7933105
• 摩尔折射率: 98.0693 cm^3
• 极化性: 33.862984 Å^3
• 极化表面积: 59.98 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: 1.2
• LOG S: -1.47
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6