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

• ChemBase编号: 524973
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)CC1CC1)NCCn1nncc1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCn1nncc1)CC1CC1
• InChI: InChI=1S/C18H25N7O/c1-13(26)24-8-4-15-16(5-9-24)21-17(12-14-2-3-14)22-18(15)19-6-10-25-11-7-20-23-25/h7,11,14H,2-6,8-10,12H2,1H3,(H,19,21,22)
• InChIKey: WDRZXZRGDFGMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylmethyl)-4-{[2-(1H-1,2,3-triazol-1-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(cyclopropylmethyl)-4-{[2-(1,2,3-triazol-1-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-2-(cyclopropylmethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.164871
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.63459975
• LogD (pH = 7.4): 0.90062034
• Log P: 0.9053475
• 摩尔折射率: 111.4784 cm^3
• 极化性: 36.92282 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.66
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6