3-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1H-pyrazole

• ChemBase编号: 417256
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(ncn1)CCN(C(=O)c1n[nH]cc1)CC2)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1ncnc2c1CCN(CC2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C18H24N6O2/c1-26-11-13-3-7-24(10-13)17-14-4-8-23(9-5-15(14)19-12-20-17)18(25)16-2-6-21-22-16/h2,6,12-13H,3-5,7-11H2,1H3,(H,21,22)
• InChIKey: JADYHNWCSVQEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-{4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-1H-pyrazole
• 别名: 4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-(1H-pyrazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• Acid pKa: 10.319475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7970628
• LogD (pH = 7.4): 0.8407715
• Log P: 0.84188473
• 摩尔折射率: 100.3447 cm^3
• 极化性: 36.61116 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.82
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4