2-{2-ethyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid

• ChemBase编号: 786822
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c2c(nc(n1)CC)CCN(CC(=O)O)CC2)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(CC)nc2c1CCN(CC2)CC(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-3-16-19-15-6-8-21(11-17(23)24)7-5-14(15)18(20-16)22-9-4-13(10-22)12-25-2/h13H,3-12H2,1-2H3,(H,23,24)
• InChIKey: NZVVWKLDNBJNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid
• IUPAC传统名: {2-ethyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid
• 别名: {2-ethyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.0630985
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1336323
• LogD (pH = 7.4): -1.0966182
• Log P: -1.0942755
• 摩尔折射率: 97.4235 cm^3
• 极化性: 36.528393 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.99
• LOG S: -4.66
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6