1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 336328
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2c3c(nc(n2)C)scc3)CC1
• Canonical SMILES: Cc1nc2sccc2c(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N6S/c1-13-20-18(15-8-12-26-19(15)21-13)24-10-6-14(7-11-24)17-23-22-16-5-3-2-4-9-25(16)17/h8,12,14H,2-7,9-11H2,1H3
• InChIKey: KVFRUBXNBAUQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1395495
• LogD (pH = 7.4): 3.248681
• Log P: 3.250264
• 摩尔折射率: 106.2241 cm^3
• 极化性: 39.213585 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2