{[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 647460
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(cc(o1)CN(Cc1cnc(nc1)SC(CC)C)C)c1ccncc1
• Canonical SMILES: CCC(Sc1ncc(cn1)CN(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C19H23N5OS/c1-4-14(2)26-19-21-10-15(11-22-19)12-24(3)13-17-9-18(23-25-17)16-5-7-20-8-6-16/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: QHJKERQLNZRBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(butan-2-ylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}){[2-(sec-butylsulfanyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-[2-(sec-butylthio)pyrimidin-5-yl]-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7691224
• LogD (pH = 7.4): 3.0855238
• Log P: 3.2109077
• 摩尔折射率: 106.2991 cm^3
• 极化性: 41.666843 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.71
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 8