N-(1H-imidazol-2-ylmethyl)-N-methyl-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 587216
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(N(Cc3ncc[nH]3)C)ncnc1CCN(Cc1nc(oc1)C)CC2
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(CC1)ncnc2N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C18H23N7O/c1-13-23-14(11-26-13)9-25-7-3-15-16(4-8-25)21-12-22-18(15)24(2)10-17-19-5-6-20-17/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,19,20)
• InChIKey: GATOLSBKHKVBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608432
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6194577
• LogD (pH = 7.4): 0.40736228
• Log P: 0.6020774
• 摩尔折射率: 99.6288 cm^3
• 极化性: 36.970066 Å^3
• 极化表面积: 86.97 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.69
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 5