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

• ChemBase编号: 673954
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C16H22N6OS/c1-17-15-20-12(9-24-15)14(23)22-7-4-16(5-8-22)13-11(18-10-19-13)3-6-21(16)2/h9-10H,3-8H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: VSWQIHNFVDBMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({5-methyl-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: N-methyl-4-({5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,3-thiazol-2-amine
• 别名: N-methyl-4-[(5-methyl-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: 12.955378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.518771
• LogD (pH = 7.4): -0.1546055
• Log P: 0.1465259
• 摩尔折射率: 95.2669 cm^3
• 极化性: 35.10719 Å^3
• 极化表面积: 77.15 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: -1.04
• LOG S: -2.14
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2