1-[7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

• ChemBase编号: 546526
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1sccc1)CC2)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-13-3-7-21(8-4-13)17-14-5-9-22(10-6-15(14)19-12-20-17)18(24)16-2-1-11-25-16/h1-2,11-13,23H,3-10H2
• InChIKey: BCZMCHHSFRGYIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[7-(thiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol
• 别名: 1-[7-(2-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3190436
• LogD (pH = 7.4): 1.3634197
• Log P: 1.3640165
• 摩尔折射率: 99.0498 cm^3
• 极化性: 36.54711 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2