2-ethyl-6-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 609343
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(ncc(s1)CN1CCC(c2nc([nH]c(=O)c2)CC)CC1)N1CCOCC1
• Canonical SMILES: CCc1nc(cc(=O)[nH]1)C1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2S/c1-2-17-21-16(11-18(25)22-17)14-3-5-23(6-4-14)13-15-12-20-19(27-15)24-7-9-26-10-8-24/h11-12,14H,2-10,13H2,1H3,(H,21,22,25)
• InChIKey: KQXWCRHXVMZILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-6-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-{1-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.316346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.203537
• LogD (pH = 7.4): 0.5530283
• Log P: 1.3503418
• 摩尔折射率: 107.8977 cm^3
• 极化性: 40.46246 Å^3
• 极化表面积: 70.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.83
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5