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

• ChemBase编号: 319721
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1ncnc1)CC2)NC1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NC1CC=CC1)CCn1cncn1
• InChI: InChI=1S/C18H23N7O/c26-17(7-10-25-13-19-11-22-25)24-8-5-15-16(6-9-24)20-12-21-18(15)23-14-3-1-2-4-14/h1-2,11-14H,3-10H2,(H,20,21,23)
• InChIKey: QYUPMIYRYRJWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopent-3-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-cyclopent-3-en-1-yl-7-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.72778
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23516208
• LogD (pH = 7.4): 0.28861699
• Log P: 0.28934357
• 摩尔折射率: 113.3359 cm^3
• 极化性: 36.82505 Å^3
• 极化表面积: 88.83 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: 0.81
• LOG S: -2.47
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5