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

• ChemBase编号: 738858
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(ncn1)CCN(C(=O)Cc1cn(cc1)C)CC2)NC1CCOC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(CC1)ncnc2NC1COCC1
• InChI: InChI=1S/C19H25N5O2/c1-23-6-2-14(11-23)10-18(25)24-7-3-16-17(4-8-24)20-13-21-19(16)22-15-5-9-26-12-15/h2,6,11,13,15H,3-5,7-10,12H2,1H3,(H,20,21,22)
• InChIKey: LUFZLPFMDZJJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 72.28 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.497732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63062537
• LogD (pH = 7.4): 0.6820639
• Log P: 0.6827617
• 摩尔折射率: 101.5178 cm^3
• 极化性: 37.606007 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4