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

• ChemBase编号: 541485
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-22(2)7-4-9-23-10-6-20-16(23)14-5-3-8-24(12-14)18(26)15-11-19-13-21-17(15)25/h6,10-11,13-14H,3-5,7-9,12H2,1-2H3,(H,19,21,25)
• InChIKey: REQHLOXKXYAAJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.037045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.669798
• LogD (pH = 7.4): -2.818114
• Log P: -1.4886714
• 摩尔折射率: 99.368 cm^3
• 极化性: 37.681133 Å^3
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.66
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 6