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

• ChemBase编号: 653373
• 分子式: C23H30N6OS
• 平均质量: 438.5889
• 单一同位素质量: 438.22018061
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)CC
• InChI: InChI=1S/C23H30N6OS/c1-5-27(6-2)17-10-12-28(15-17)22(30)18-14-25-29(21(18)16(3)4)23-24-11-9-19(26-23)20-8-7-13-31-20/h7-9,11,13-14,16-17H,5-6,10,12,15H2,1-4H3
• InChIKey: REVUDNLOADPHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-{5-isopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}pyrrolidin-3-amine
• 别名: N,N-diethyl-1-({5-isopropyl-1-[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): 0.34541357
• LogD (pH = 7.4): 1.7346879
• Log P: 3.690075
• 摩尔折射率: 125.7841 cm^3
• 极化性: 48.385803 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: -4.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3