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

• ChemBase编号: 573273
• 分子式: C24H30N6O2S
• 平均质量: 466.599
• 单一同位素质量: 466.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)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(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C24H30N6O2S/c1-16-14-29(15-17(2)32-16)19-7-10-28(11-8-19)23(31)20-13-26-30(18(20)3)24-25-9-6-21(27-24)22-5-4-12-33-22/h4-6,9,12-13,16-17,19H,7-8,10-11,14-15H2,1-3H3/t16-,17+
• InChIKey: VKLMARJQEBCKQB-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.34087226
• LogD (pH = 7.4): 2.099291
• Log P: 2.7635732
• 摩尔折射率: 130.0688 cm^3
• 极化性: 50.197754 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.78
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4