4-tert-butyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 691505
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)25-11-8-21-17(25)14-6-9-24(10-7-14)18(26)15-12-16(20(3,4)5)23-19(27)22-15/h8,11-14H,6-7,9-10H2,1-5H3,(H,22,23,27)
• InChIKey: NQZRYEPFQRNZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-tert-butyl-6-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrimidin-2-one
• 别名: 4-tert-butyl-6-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.561066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2793278
• LogD (pH = 7.4): 1.893822
• Log P: 1.9485971
• 摩尔折射率: 105.4344 cm^3
• 极化性: 39.82547 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4