1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 504363
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2c(=O)nccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cn1cccnc1=O
• InChI: InChI=1S/C19H25N5O2/c25-17(14-24-9-2-7-21-19(24)26)22-10-5-16(6-11-22)18-20-8-12-23(18)13-15-3-1-4-15/h2,7-9,12,15-16H,1,3-6,10-11,13-14H2
• InChIKey: JWHOXBQDHRFWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.237286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26157084
• LogD (pH = 7.4): 0.38826382
• Log P: 0.41878134
• 摩尔折射率: 98.3071 cm^3
• 极化性: 37.26745 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5