6-tert-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 692151
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c([nH]c(=O)cc1C(C)(C)C)c1cc(CN2CCSCC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(C)(C)C)c1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C19H25N3OS/c1-19(2,3)16-12-17(23)21-18(20-16)15-6-4-5-14(11-15)13-22-7-9-24-10-8-22/h4-6,11-12H,7-10,13H2,1-3H3,(H,20,21,23)
• InChIKey: ARBJELRZEAQOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-tert-butyl-2-[3-(thiomorpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-tert-butyl-2-[3-(4-thiomorpholinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.091363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8171864
• LogD (pH = 7.4): 2.5449924
• Log P: 2.8626492
• 摩尔折射率: 103.1358 cm^3
• 极化性: 39.08169 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4