N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 685648
• 分子式: C17H23N7S2
• 平均质量: 389.54142
• 单一同位素质量: 389.14563577
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCSc1nc(n[nH]1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H23N7S2/c1-11-19-15(14-5-9-25-16(14)20-11)24-7-3-13(4-8-24)18-6-10-26-17-21-12(2)22-23-17/h5,9,13,18H,3-4,6-8,10H2,1-2H3,(H,21,22,23)
• InChIKey: MILYMWKCWRPTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 8.15417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07960377
• LogD (pH = 7.4): 1.2446314
• Log P: 1.9653114
• 摩尔折射率: 109.5482 cm^3
• 极化性: 41.009212 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 2.02
• LOG S: -2.76
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6