4-[2-(aminomethyl)morpholin-4-yl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 714163
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CC(OCC1)CN
• Canonical SMILES: COCCNc1nc(N2CCOC(C2)CN)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H28N6O2/c1-23-8-6-19-16-20-14-3-5-18-4-2-13(14)15(21-16)22-7-9-24-12(10-17)11-22/h12,18H,2-11,17H2,1H3,(H,19,20,21)
• InChIKey: NNHYCKQSTVGTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(aminomethyl)morpholin-4-yl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[2-(aminomethyl)morpholin-4-yl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[2-(aminomethyl)morpholin-4-yl]-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.515691
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -6.594212
• LogD (pH = 7.4): -4.0273957
• Log P: -0.18216974
• 摩尔折射率: 96.077 cm^3
• 极化性: 35.757473 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 3
• Log P: -1.84
• LOG S: 0.47
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6