2-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 364060
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-3-2-4-15(20-12)22-7-9-23(10-8-22)18(25)14-11-19-16(13-5-6-13)21-17(14)24/h2-4,11,13H,5-10H2,1H3,(H,19,21,24)
• InChIKey: HNGQBOFOPLAGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.954682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7658706
• LogD (pH = 7.4): 0.5285505
• Log P: 0.64211845
• 摩尔折射率: 93.7355 cm^3
• 极化性: 35.17731 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.51
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3