2-cyclopropyl-5-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 611841
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C19H25N5O2/c1-23-11-9-20-16(23)8-7-14-4-2-3-10-24(14)19(26)15-12-21-17(13-5-6-13)22-18(15)25/h9,11-14H,2-8,10H2,1H3,(H,21,22,25)
• InChIKey: GXNFISAFRVRZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.948369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.10342675
• LogD (pH = 7.4): 0.78773814
• Log P: 0.83701766
• 摩尔折射率: 97.4965 cm^3
• 极化性: 37.267956 Å^3
• 极化表面积: 79.59 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: -0.39
• LOG S: -2.77
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5