N,N-diethyl-1-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 695551
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC)CC
• InChI: InChI=1S/C24H30N6O2/c1-5-28(6-2)18-12-14-29(16-18)23(31)20-15-26-30(17(20)3)24-25-13-11-21(27-24)19-9-7-8-10-22(19)32-4/h7-11,13,15,18H,5-6,12,14,16H2,1-4H3
• InChIKey: HOXGGQCBXKOAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.47690278
• LogD (pH = 7.4): 0.91237336
• Log P: 2.8677604
• 摩尔折射率: 126.3618 cm^3
• 极化性: 48.56028 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.51
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3