1-(1-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 575730
• 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)c(cn2)C)nc1)C1CC1)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C26H32N6O2S/c1-17-15-27-26(29-23(17)22-3-2-14-35-22)32-24(18-4-5-18)21(16-28-32)25(34)31-10-6-19(7-11-31)30-12-8-20(33)9-13-30/h2-3,14-16,18-20,33H,4-13H2,1H3
• InChIKey: KVFSDKPXHLUWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-({5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79461324
• LogD (pH = 7.4): 0.80078024
• Log P: 2.4041739
• 摩尔折射率: 138.1156 cm^3
• 极化性: 52.99984 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 1.35
• LOG S: -5.95
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5