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

• ChemBase编号: 816627
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCC(=O)NCC1
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N1CCNC(=O)CC1
• InChI: InChI=1S/C16H26N6O2/c1-24-11-8-19-16-20-13-3-6-17-5-2-12(13)15(21-16)22-9-4-14(23)18-7-10-22/h17H,2-11H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: CPGADUUDRYNJDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109206
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7650237
• LogD (pH = 7.4): -2.4303658
• Log P: -0.266248
• 摩尔折射率: 94.9164 cm^3
• 极化性: 34.764786 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: -2.53
• LOG S: -0.79
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 5