4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(piperidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 454988
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(nc2c1CCN(C(=O)N1CCCCC1)CC2)N)N1CC=CC1
• Canonical SMILES: O=C(N1CCCCC1)N1CCc2c(CC1)nc(nc2N1CC=CC1)N
• InChI: InChI=1S/C18H26N6O/c19-17-20-15-7-13-24(18(25)23-10-2-1-3-11-23)12-6-14(15)16(21-17)22-8-4-5-9-22/h4-5H,1-3,6-13H2,(H2,19,20,21)
• InChIKey: PQNJJFIFWVGJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(piperidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-yl)-7-(piperidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(piperidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.68707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44651496
• LogD (pH = 7.4): 1.3966395
• Log P: 1.4486246
• 摩尔折射率: 101.3732 cm^3
• 极化性: 36.522335 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1