5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 856525
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: N1(C(=O)c2cnc(NCc3sc(cc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCc1ccc(s1)C
• InChI: InChI=1S/C21H30N4OS/c1-5-18-14-24(10-11-25(18)15(2)3)21(26)17-7-9-20(22-12-17)23-13-19-8-6-16(4)27-19/h6-9,12,15,18H,5,10-11,13-14H2,1-4H3,(H,22,23)
• InChIKey: RKTMDALHJSFSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[(5-methylthiophen-2-yl)methyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[(5-methyl-2-thienyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.426266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5059732
• LogD (pH = 7.4): 3.326207
• Log P: 3.9636168
• 摩尔折射率: 113.9993 cm^3
• 极化性: 42.619476 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4