[(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 394066
• 分子式: C16H18ClN5
• 平均质量: 315.80062
• 单一同位素质量: 315.12507328
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H18ClN5/c1-11(13-7-8-18-10-19-13)21(2)9-14-16-12(17)5-4-6-15(16)22(3)20-14/h4-8,10-11H,9H2,1-3H3
• InChIKey: VIHLGCJLADHRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8961436
• LogD (pH = 7.4): 2.4819863
• Log P: 2.498096
• 摩尔折射率: 99.363 cm^3
• 极化性: 34.97159 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4