1-[2-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 831544
• 分子式: C16H27N7O2
• 平均质量: 349.43128
• 单一同位素质量: 349.22262314
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCCN1C(=O)NCC1
• Canonical SMILES: COCCNc1nc(NCCN2CCNC2=O)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H27N7O2/c1-25-11-8-19-15-21-13-3-5-17-4-2-12(13)14(22-15)18-6-9-23-10-7-20-16(23)24/h17H,2-11H2,1H3,(H,20,24)(H2,18,19,21,22)
• InChIKey: PVZJFJULSCVSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({2-[(2-methoxyethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({2-[(2-methoxyethyl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.463201
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.4613094
• LogD (pH = 7.4): -3.0689352
• Log P: -0.8975738
• 摩尔折射率: 99.0424 cm^3
• 极化性: 35.91785 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.44
• LOG S: -1.83
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 8