[(2-methyl-1,3-thiazol-4-yl)methyl][4-(2-methyl-1H-imidazol-1-yl)butan-2-yl]amine

• ChemBase编号: 495128
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: n1c(csc1C)CNC(CCn1c(ncc1)C)C
• Canonical SMILES: CC(CCn1ccnc1C)NCc1csc(n1)C
• InChI: InChI=1S/C13H20N4S/c1-10(4-6-17-7-5-14-11(17)2)15-8-13-9-18-12(3)16-13/h5,7,9-10,15H,4,6,8H2,1-3H3
• InChIKey: KMVXMMZNQFQQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8023946
• LogD (pH = 7.4): -0.32277524
• Log P: 0.90145046
• 摩尔折射率: 74.0983 cm^3
• 极化性: 28.686857 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -0.92
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6