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

• ChemBase编号: 857642
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C23H30N6OS/c1-6-27(7-2)18-9-11-28(14-18)22(30)20-13-25-29(16(20)4)23-24-10-8-21(26-23)19-12-15(3)31-17(19)5/h8,10,12-13,18H,6-7,9,11,14H2,1-5H3
• InChIKey: SLSHNPASUAGRFB-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-methyl-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-methylpyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.68

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7529321
• LogD (pH = 7.4): 2.142208
• Log P: 4.097595
• 摩尔折射率: 127.117 cm^3
• 极化性: 48.217094 Å^3
• 极化表面积: 67.15 Å^2