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

• ChemBase编号: 689416
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(nc(s1)N)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C18H28N6OS/c1-13-15(26-18(19)21-13)17(25)24-9-4-6-14(12-24)16-20-7-11-23(16)10-5-8-22(2)3/h7,11,14H,4-6,8-10,12H2,1-3H3,(H2,19,21)
• InChIKey: HFNMHQMIQONYDU-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)-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.824934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3039715
• LogD (pH = 7.4): -1.4882293
• Log P: 0.78164935
• 摩尔折射率: 105.5064 cm^3
• 极化性: 39.41471 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.93
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6