3-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 783300
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC1C(=O)NCC1
• Canonical SMILES: COCCNc1nc(NC2CCNC2=O)c2c(n1)CCNCC2
• InChI: InChI=1S/C15H24N6O2/c1-23-9-8-18-15-20-11-3-6-16-5-2-10(11)13(21-15)19-12-4-7-17-14(12)22/h12,16H,2-9H2,1H3,(H,17,22)(H2,18,19,20,21)
• InChIKey: PZZZWPWGTIUQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 3-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one
• 别名: 3-({2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.805365
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.380103
• LogD (pH = 7.4): -3.0339131
• Log P: -0.86661047
• 摩尔折射率: 90.5929 cm^3
• 极化性: 32.932087 Å^3
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -3.16
• LOG S: -0.15
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 6