N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 786796
• 分子式: C15H21ClN6
• 平均质量: 320.82044
• 单一同位素质量: 320.15162238
• SMILES: c1(c(n(nc1C)C)Cl)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nn(c(c1CNC1CCCN(C1)c1ncccn1)Cl)C
• InChI: InChI=1S/C15H21ClN6/c1-11-13(14(16)21(2)20-11)9-19-12-5-3-8-22(10-12)15-17-6-4-7-18-15/h4,6-7,12,19H,3,5,8-10H2,1-2H3
• InChIKey: QZVAXAMAGAIPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0718204
• LogD (pH = 7.4): 0.65468216
• Log P: 1.5404851
• 摩尔折射率: 99.9459 cm^3
• 极化性: 33.371307 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.04
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4