1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 635268
• 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)Cc1sccc1)CC2)NC1CCOC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1COCC1)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17(10-14-2-1-9-25-14)22-6-3-15-16(4-7-22)19-12-20-18(15)21-13-5-8-24-11-13/h1-2,9,12-13H,3-8,10-11H2,(H,19,20,21)
• InChIKey: JUDKZVXSYNSETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(oxolan-3-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[4-(oxolan-3-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(thiophen-2-yl)ethanone
• 别名: N-(tetrahydrofuran-3-yl)-7-(2-thienylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.497732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2399466
• LogD (pH = 7.4): 1.291385
• Log P: 1.2920829
• 摩尔折射率: 98.7522 cm^3
• 极化性: 36.810722 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.94
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4