N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 662669
• 分子式: C18H21ClN6
• 平均质量: 356.85254
• 单一同位素质量: 356.15162238
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC1CCN(c2ncccn2)CC1
• Canonical SMILES: Clc1cccc2c1c(CNC1CCN(CC1)c1ncccn1)nn2C
• InChI: InChI=1S/C18H21ClN6/c1-24-16-5-2-4-14(19)17(16)15(23-24)12-22-13-6-10-25(11-7-13)18-20-8-3-9-21-18/h2-5,8-9,13,22H,6-7,10-12H2,1H3
• InChIKey: FLKZOAVFUOGOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5670744
• LogD (pH = 7.4): 1.0522091
• Log P: 2.3370512
• 摩尔折射率: 111.3796 cm^3
• 极化性: 39.066517 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.17
• LOG S: -3.5
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4