N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 493991
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(ncc(C(=O)NCCCSCc2occc2)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCCSCc1ccco1
• InChI: InChI=1S/C17H22N4O3S/c22-16(18-4-2-10-25-13-15-3-1-7-24-15)14-11-19-17(20-12-14)21-5-8-23-9-6-21/h1,3,7,11-12H,2,4-6,8-10,13H2,(H,18,22)
• InChIKey: ZNZDEEASYLXIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2256005
• LogD (pH = 7.4): 1.225651
• Log P: 1.2256519
• 摩尔折射率: 99.1905 cm^3
• 极化性: 36.783226 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.27
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8