4-({3-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)thiomorpholine

• ChemBase编号: 653047
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(Oc2cc(CN3CCSCC3)ccc2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCC(CC1)Oc1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C23H27N5O2S/c29-23(21-16-22-24-7-2-8-28(22)25-21)27-9-5-19(6-10-27)30-20-4-1-3-18(15-20)17-26-11-13-31-14-12-26/h1-4,7-8,15-16,19H,5-6,9-14,17H2
• InChIKey: RSISMEHYPIIFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)thiomorpholine
• IUPAC传统名: 4-({3-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)thiomorpholine
• 别名: 2-({4-[3-(4-thiomorpholinylmethyl)phenoxy]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.010597624
• LogD (pH = 7.4): 1.7259328
• Log P: 2.291582
• 摩尔折射率: 134.1604 cm^3
• 极化性: 47.046818 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.09
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5