N-ethyl-N-methyl-6-(3-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine

• ChemBase编号: 720641
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)N(CC)C)ccc1)CC1CN(CC1)C
• Canonical SMILES: CCN(c1ncnc(c1)c1cccc(c1)c1ccn(n1)CC1CCN(C1)C)C
• InChI: InChI=1S/C22H28N6/c1-4-27(3)22-13-21(23-16-24-22)19-7-5-6-18(12-19)20-9-11-28(25-20)15-17-8-10-26(2)14-17/h5-7,9,11-13,16-17H,4,8,10,14-15H2,1-3H3
• InChIKey: ZQBDVZJBOOTCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-(3-{1-[(1-methylpyrrolidin-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-(3-{1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidin-4-amine
• 别名: N-ethyl-N-methyl-6-(3-{1-[(1-methyl-3-pyrrolidinyl)methyl]-1H-pyrazol-3-yl}phenyl)-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21633428
• LogD (pH = 7.4): 1.5138183
• Log P: 3.6874511
• 摩尔折射率: 126.2141 cm^3
• 极化性: 45.7579 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6