5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 762312
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O3/c1-9-4-2-3-5-18(9)10-7-17(8-10)13(20)11-6-15-14(21)16-12(11)19/h6,9-10H,2-5,7-8H2,1H3,(H2,15,16,19,21)
• InChIKey: UBWRMRCUKMCPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.022557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9579895
• LogD (pH = 7.4): -1.20116
• Log P: -0.80879647
• 摩尔折射率: 75.9403 cm^3
• 极化性: 29.308935 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.4
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2