4-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one

• ChemBase编号: 455215
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(=O)NCC1
• Canonical SMILES: COCCNc1nc(N2CCNC(=O)C2)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N6O2/c1-23-9-7-18-15-19-12-3-5-16-4-2-11(12)14(20-15)21-8-6-17-13(22)10-21/h16H,2-10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: HAIVZMPEUBHSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• IUPAC传统名: 4-{2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• 别名: 4-{2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.811832
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.9654975
• LogD (pH = 7.4): -2.6643944
• Log P: -0.50326073
• 摩尔折射率: 90.217 cm^3
• 极化性: 32.931652 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.96
• LOG S: -0.32
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5