2-(morpholin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 651630
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(ncc(C(=O)NCCSc2ncccc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCSc1ccccn1
• InChI: InChI=1S/C16H19N5O2S/c22-15(18-5-10-24-14-3-1-2-4-17-14)13-11-19-16(20-12-13)21-6-8-23-9-7-21/h1-4,11-12H,5-10H2,(H,18,22)
• InChIKey: ADJHGOLRFTVIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-morpholin-4-yl-N-[2-(pyridin-2-ylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6876135
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2357965
• LogD (pH = 7.4): 1.239373
• Log P: 1.239419
• 摩尔折射率: 95.3542 cm^3
• 极化性: 35.31792 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6