2-{4-[(cyclopent-3-en-1-yl)amino]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid

• ChemBase编号: 453226
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c2c(nc(n1)COCC)CCN(CC(=O)O)CC2)NC1CC=CC1
• Canonical SMILES: CCOCc1nc2CCN(CCc2c(n1)NC1CC=CC1)CC(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-2-25-12-16-20-15-8-10-22(11-17(23)24)9-7-14(15)18(21-16)19-13-5-3-4-6-13/h3-4,13H,2,5-12H2,1H3,(H,23,24)(H,19,20,21)
• InChIKey: ZCRSJJBYKHRYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(cyclopent-3-en-1-yl)amino]-2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}acetic acid
• IUPAC传统名: [4-(cyclopent-3-en-1-ylamino)-2-(ethoxymethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]acetic acid
• 别名: [4-(cyclopent-3-en-1-ylamino)-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: 0.86361074
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2558367
• LogD (pH = 7.4): -1.260906
• Log P: -1.255771
• 摩尔折射率: 98.6999 cm^3
• 极化性: 36.354774 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.96
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7