2-methyl-5-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 364107
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H28N4O2/c1-14-19-13-15(18(24)20-14)12-17(23)22-10-3-2-6-16(22)7-11-21-8-4-5-9-21/h13,16H,2-12H2,1H3,(H,19,20,24)
• InChIKey: FPQCXWFDLRDQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-oxo-2-{2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-(2-oxo-2-{2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3027546
• LogD (pH = 7.4): -1.9269314
• Log P: -0.6469538
• 摩尔折射率: 93.8265 cm^3
• 极化性: 36.132095 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5