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

• ChemBase编号: 751144
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N6O2/c26-18-16(10-21-13-23-18)19(27)25-8-1-2-15(12-25)17-22-7-9-24(17)11-14-3-5-20-6-4-14/h3-7,9-10,13,15H,1-2,8,11-12H2,(H,21,23,26)
• InChIKey: DQPAQOLOCKCSFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.154125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0851953
• LogD (pH = 7.4): -0.2078513
• Log P: -0.16944896
• 摩尔折射率: 98.9392 cm^3
• 极化性: 37.48724 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -1.8
• LOG S: -0.33
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4