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

• ChemBase编号: 458518
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)C)CC2)c(nc(s1)N)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C16H25N7OS/c1-10-13(25-16(17)18-10)15(24)23-7-5-11(6-8-23)14-20-19-12(22(14)4)9-21(2)3/h11H,5-9H2,1-4H3,(H2,17,18)
• InChIKey: HDZRISUOBNMZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-4-methyl-1,3-thiazol-2-amine
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.825543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4399908
• LogD (pH = 7.4): -0.4501198
• Log P: -0.39875084
• 摩尔折射率: 100.8618 cm^3
• 极化性: 36.73218 Å^3
• 极化表面积: 93.17 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.27
• 极化表面积: 93.17 Å^2