({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 734240
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNCc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H27N5/c1-16-5-4-6-20(9-16)21-24-12-19(13-25-21)11-23-14-22(7-8-22)15-27-18(3)10-17(2)26-27/h4-6,9-10,12-13,23H,7-8,11,14-15H2,1-3H3
• InChIKey: NTNYACYPUKYMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: ({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: ({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39042318
• LogD (pH = 7.4): 1.9012069
• Log P: 3.5355208
• 摩尔折射率: 130.9787 cm^3
• 极化性: 42.29583 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.58
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7