6-methyl-2-({2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 584124
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H26N4O3S/c1-13-10-15(22)19-17(18-13)25-12-16(23)21-5-3-2-4-14(21)11-20-6-8-24-9-7-20/h10,14H,2-9,11-12H2,1H3,(H,18,19,22)
• InChIKey: CIWKESPCLXPQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-[2-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}thio)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.7055435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41252387
• LogD (pH = 7.4): 0.51936567
• Log P: 0.5842456
• 摩尔折射率: 99.8417 cm^3
• 极化性: 38.1036 Å^3
• 极化表面积: 74.24 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: 0.85
• LOG S: -2.6
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5