4-methyl-5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-thiazol-2-amine

• ChemBase编号: 859626
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)c(nc(s1)N)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)N)nc[nH]2
• InChI: InChI=1S/C18H26N6OS/c1-3-7-24-8-4-13-15(21-11-20-13)18(24)5-9-23(10-6-18)16(25)14-12(2)22-17(19)26-14/h11H,3-10H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: KPBWJGHHBKXGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-thiazol-2-amine
• 别名: 4-methyl-5-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.954829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6156676
• LogD (pH = 7.4): -0.0725399
• Log P: 0.60211146
• 摩尔折射率: 103.7937 cm^3
• 极化性: 38.696156 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 0.29
• LOG S: -3.48
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3