6-methyl-5-(2-oxo-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 726470
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H28N4O3/c1-12-15(17(24)20-18(25)19-12)11-16(23)22-9-5-14(6-10-22)13(2)21-7-3-4-8-21/h13-14H,3-11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: UEHRDIQJIWOMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(2-oxo-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-(2-oxo-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-(2-oxo-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.831689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.670651
• LogD (pH = 7.4): -3.1315036
• Log P: -1.1195273
• 摩尔折射率: 96.2564 cm^3
• 极化性: 36.63832 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.12
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4