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

• ChemBase编号: 747336
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c2nn(cc2)CC2CN(CCC2)C)c(nc(s1)NCc1cc2c(OCC2)cc1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ccc(n1)c1sc(nc1C)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H29N5OS/c1-16-22(20-7-10-28(26-20)15-18-4-3-9-27(2)14-18)30-23(25-16)24-13-17-5-6-21-19(12-17)8-11-29-21/h5-7,10,12,18H,3-4,8-9,11,13-15H2,1-2H3,(H,24,25)
• InChIKey: SLYHPKTZZAYYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methyl-5-{1-[(1-methylpiperidin-3-yl)methyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• 别名: N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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: 14.507625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13887903
• LogD (pH = 7.4): 1.457441
• Log P: 3.5137327
• 摩尔折射率: 133.5324 cm^3
• 极化性: 47.356426 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.02
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6