1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 721957
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H23N5S/c1-2-14(23-11-1)12-21-7-9-22(10-8-21)17-15-3-5-18-6-4-16(15)19-13-20-17/h1-2,11,13,18H,3-10,12H2
• InChIKey: KHTZMJHLBBYGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(thiophen-2-ylmethyl)piperazine
• 别名: 4-[4-(2-thienylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0053458
• LogD (pH = 7.4): -0.273202
• Log P: 2.1534328
• 摩尔折射率: 95.7518 cm^3
• 极化性: 35.930485 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.29
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3