2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid

• ChemBase编号: 424562
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC(=O)O)CC2)N1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)N1CC=CC1)CC(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-2-24-12-15-18-14-6-10-20(11-16(22)23)9-5-13(14)17(19-15)21-7-3-4-8-21/h3-4H,2,5-12H2,1H3,(H,22,23)
• InChIKey: YHHXSPWIJNTCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• IUPAC传统名: [4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• 别名: [4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0028646
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2187849
• LogD (pH = 7.4): -1.2249446
• Log P: -1.2188011
• 摩尔折射率: 93.7545 cm^3
• 极化性: 34.519478 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: 1.22
• LOG S: -4.74
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6