N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)cyclopropanamine

• ChemBase编号: 574595
• 分子式: C12H16N4S
• 平均质量: 248.34724
• 单一同位素质量: 248.10956753
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1ncsc1
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1ncsc1
• InChI: InChI=1S/C12H16N4S/c1-15-5-4-13-12(15)7-16(11-2-3-11)6-10-8-17-9-14-10/h4-5,8-9,11H,2-3,6-7H2,1H3
• InChIKey: GEUZWHOSXWMEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(1,3-thiazol-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43616152
• LogD (pH = 7.4): 1.003806
• Log P: 1.0233175
• 摩尔折射率: 68.2892 cm^3
• 极化性: 26.279217 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.46
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5