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

• ChemBase编号: 637608
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(ncc(C(=O)NCCSCc2ccccc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCSCc1ccccc1
• InChI: InChI=1S/C18H22N4O2S/c23-17(19-6-11-25-14-15-4-2-1-3-5-15)16-12-20-18(21-13-16)22-7-9-24-10-8-22/h1-5,12-13H,6-11,14H2,(H,19,23)
• InChIKey: SDIIERNRGSSRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.687792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1053941
• LogD (pH = 7.4): 2.1054447
• Log P: 2.1054456
• 摩尔折射率: 101.9342 cm^3
• 极化性: 38.03275 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7