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

• ChemBase编号: 709569
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCC1CCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N6/c1-4-29-18(3)22(17(2)27-29)21-10-12-24-23(26-21)25-14-20-11-13-28(16-20)15-19-8-6-5-7-9-19/h5-10,12,20H,4,11,13-16H2,1-3H3,(H,24,25,26)
• InChIKey: ZUDYIVMOFGGZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-benzylpyrrolidin-3-yl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-benzyl-3-pyrrolidinyl)methyl]-4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.529716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04967374
• LogD (pH = 7.4): 1.5415261
• Log P: 3.1588428
• 摩尔折射率: 131.2014 cm^3
• 极化性: 46.046444 Å^3
• 极化表面积: 58.87 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: 3.29
• LOG S: -3.85
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7