5-{1-[2-(3-methylpiperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 603997
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(nnn(c1)CCN1CC(CCC1)C)c1cnc(nc1)c1sccc1
• Canonical SMILES: CC1CCCN(C1)CCn1nnc(c1)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H22N6S/c1-14-4-2-6-23(12-14)7-8-24-13-16(21-22-24)15-10-19-18(20-11-15)17-5-3-9-25-17/h3,5,9-11,13-14H,2,4,6-8,12H2,1H3
• InChIKey: XYZXWPNPZJNNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-methylpiperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(3-methylpiperidin-1-yl)ethyl]-1,2,3-triazol-4-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{1-[2-(3-methylpiperidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35496292
• LogD (pH = 7.4): 1.0971986
• Log P: 3.0982091
• 摩尔折射率: 121.6806 cm^3
• 极化性: 39.8363 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.32
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5