1-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one

• ChemBase编号: 704983
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(cc(n1)C)CNc1c2c(nc(n1)C)CCN(C(=O)COC)CC2)C
• Canonical SMILES: COCC(=O)N1CCc2c(CC1)c(NCc1cc(nn1C)C)nc(n2)C
• InChI: InChI=1S/C18H26N6O2/c1-12-9-14(23(3)22-12)10-19-18-15-5-7-24(17(25)11-26-4)8-6-16(15)20-13(2)21-18/h9H,5-8,10-11H2,1-4H3,(H,19,20,21)
• InChIKey: IAWQUSQNKQTTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[(2,5-dimethylpyrazol-3-yl)methyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-methoxyethanone
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-7-(methoxyacetyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.61717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10773596
• LogD (pH = 7.4): 0.27206334
• Log P: 0.2798998
• 摩尔折射率: 112.5931 cm^3
• 极化性: 37.297363 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.51
• LOG S: -2.25
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5