N-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 374347
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN(C1CC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C16H24N4S/c1-18(2)8-13-6-16(21-12-13)11-20(15-4-5-15)10-14-7-17-19(3)9-14/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3
• InChIKey: UMOCHLJCUMTPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-({4-[(dimethylamino)methyl]-2-thienyl}methyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3877108
• LogD (pH = 7.4): 1.0261072
• Log P: 2.3868184
• 摩尔折射率: 100.7605 cm^3
• 极化性: 34.1893 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.78
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7