N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase编号: 830101
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1oc(cc1)COC)C
• Canonical SMILES: COCc1ccc(o1)CNc1nc(c(s1)c1ccn(n1)CC1CCCN(C1)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-15-20(19-8-10-26(24-19)13-16-5-4-9-25(2)12-16)29-21(23-15)22-11-17-6-7-18(28-17)14-27-3/h6-8,10,16H,4-5,9,11-14H2,1-3H3,(H,22,23)
• InChIKey: CTYFCYDZPWBRSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-{[5-(methoxymethyl)furan-2-yl]methyl}-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-{[5-(methoxymethyl)-2-furyl]methyl}-4-methyl-5-{1-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 13.704621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8872913
• LogD (pH = 7.4): 0.43125007
• Log P: 2.48754
• 摩尔折射率: 127.5951 cm^3
• 极化性: 45.0413 Å^3
• 极化表面积: 68.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.12
• 极化表面积: 68.35 Å^2
• 可自由旋转的化学键: 7