N,4-dimethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 363957
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4OS/c1-14-18(26-20(21-2)22-14)19(25)24-11-9-23(10-12-24)17-8-7-15-5-3-4-6-16(15)13-17/h3-6,17H,7-13H2,1-2H3,(H,21,22)
• InChIKey: MUJOJDWYRMOXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.839396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0239614
• LogD (pH = 7.4): 2.530898
• Log P: 2.7553468
• 摩尔折射率: 107.1794 cm^3
• 极化性: 39.929237 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3