2-(pyridin-2-yl)-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 848897
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H23N5O2S/c25-18-15(13-21-17(22-18)16-3-1-2-6-20-16)19(26)24-7-4-14(5-8-24)23-9-11-27-12-10-23/h1-3,6,13-14H,4-5,7-12H2,(H,21,22,25)
• InChIKey: DPNCHVGJMZSBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(pyridin-2-yl)-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-pyridin-2-yl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.690071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.76021564
• LogD (pH = 7.4): 1.0147737
• Log P: 2.1428957
• 摩尔折射率: 117.5819 cm^3
• 极化性: 41.084892 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.34
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3