1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 357585
• 分子式: C24H32N6O2S
• 平均质量: 468.61488
• 单一同位素质量: 468.23074529
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C24H32N6O2S/c1-6-28(7-2)18-9-11-29(14-18)23(31)20-13-26-30(22(20)15-32-5)24-25-10-8-21(27-24)19-12-16(3)33-17(19)4/h8,10,12-13,18H,6-7,9,11,14-15H2,1-5H3
• InChIKey: QFBRDGWPKYPICG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34915605
• LogD (pH = 7.4): 1.7384248
• Log P: 3.693812
• 摩尔折射率: 133.4119 cm^3
• 极化性: 50.828175 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.07
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4