1-[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 323949
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(nc(nc2c1CCN(C(=O)Cn1nnnc1)CC2)N)N1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2N1CC=CC1)N)Cn1cnnn1
• InChI: InChI=1S/C15H19N9O/c16-15-18-12-4-8-22(13(25)9-24-10-17-20-21-24)7-3-11(12)14(19-15)23-5-1-2-6-23/h1-2,10H,3-9H2,(H2,16,18,19)
• InChIKey: LSWDSJKMOJUJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-amino-4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.687073
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.4636384
• LogD (pH = 7.4): -0.51349556
• Log P: -0.46150738
• 摩尔折射率: 107.7366 cm^3
• 极化性: 33.48943 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.76
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 3