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

• ChemBase编号: 476090
• 分子式: C19H24N6O2S
• 平均质量: 400.49786
• 单一同位素质量: 400.16814504
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C4CC4)CCc4c3nc[nH]4)CC2)c(nc(s1)N)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)N)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N6O2S/c1-11-14(28-18(20)23-11)17(27)24-8-5-19(6-9-24)15-13(21-10-22-15)4-7-25(19)16(26)12-2-3-12/h10,12H,2-9H2,1H3,(H2,20,23)(H,21,22)
• InChIKey: KBPLRFNNOHXSJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7274285
• LogD (pH = 7.4): -0.28265226
• Log P: -0.27052835
• 摩尔折射率: 106.1915 cm^3
• 极化性: 39.62952 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.69
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 2