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

• ChemBase编号: 662065
• 分子式: C25H32N6OS
• 平均质量: 464.62618
• 单一同位素质量: 464.23583067
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C25H32N6OS/c1-5-29(6-2)19-10-12-30(15-19)24(32)21-14-27-31(23(21)18-7-8-18)25-26-11-9-22(28-25)20-13-16(3)33-17(20)4/h9,11,13-14,18-19H,5-8,10,12,15H2,1-4H3
• InChIKey: QKDJPSHHDDBKGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1767036
• LogD (pH = 7.4): 2.5659776
• Log P: 4.5213647
• 摩尔折射率: 134.3104 cm^3
• 极化性: 51.170567 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4