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

• ChemBase编号: 385027
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)CC
• InChI: InChI=1S/C22H28N6OS/c1-5-26(6-2)17-9-10-27(14-17)21(29)18-13-24-28(16(18)4)22-23-12-15(3)20(25-22)19-8-7-11-30-19/h7-8,11-13,17H,5-6,9-10,14H2,1-4H3
• InChIKey: HNRMMZVZMPYPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02866204
• LogD (pH = 7.4): 1.3606141
• Log P: 3.3160012
• 摩尔折射率: 121.8297 cm^3
• 极化性: 46.46604 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.12
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3