6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 551337
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H24N6O3/c1-21(2)9-10-22-8-5-18-15(22)12-3-6-23(7-4-12)16(25)13-11-14(24)20-17(26)19-13/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H2,19,20,24,26)
• InChIKey: ZBQXUTHQFXUBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.168269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5658197
• LogD (pH = 7.4): -2.6156502
• Log P: -1.7252967
• 摩尔折射率: 96.9977 cm^3
• 极化性: 36.367317 Å^3
• 极化表面积: 99.57 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: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -2.02
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 5