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

• ChemBase编号: 851990
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2nc(sc2)NC)CCC1)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C16H25N7OS/c1-17-16-18-12(10-25-16)15(24)23-7-5-6-11(8-23)14-20-19-13(22(14)4)9-21(2)3/h10-11H,5-9H2,1-4H3,(H,17,18)
• InChIKey: TVYDYBMQGFKHPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.85675967
• LogD (pH = 7.4): 0.12971437
• Log P: 0.18090145
• 摩尔折射率: 101.4536 cm^3
• 极化性: 36.808296 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.08
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5