(2R,6S)-4-(1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine

• ChemBase编号: 552599
• 分子式: C26H32N6O2S
• 平均质量: 492.63628
• 单一同位素质量: 492.23074529
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C1CC1)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C26H32N6O2S/c1-17-15-31(16-18(2)34-17)20-8-11-30(12-9-20)25(33)21-14-28-32(24(21)19-5-6-19)26-27-10-7-22(29-26)23-4-3-13-35-23/h3-4,7,10,13-14,17-20H,5-6,8-9,11-12,15-16H2,1-2H3/t17-,18+
• InChIKey: MUGGAOVDRWURQV-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-(1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-(1-{5-cyclopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-[1-({5-cyclopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-4-piperidinyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.768684
• LogD (pH = 7.4): 2.5265167
• Log P: 3.1873424
• 摩尔折射率: 137.2622 cm^3
• 极化性: 53.150433 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.92
• LOG S: -5.54
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5