1-{4-[(cyclopent-3-en-1-yl)amino]-2-methyl-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: 568791
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)Cn1nnnc1)CC2)NC1CC=CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NC1CC=CC1)C)Cn1cnnn1
• InChI: InChI=1S/C17H22N8O/c1-12-19-15-7-9-24(16(26)10-25-11-18-22-23-25)8-6-14(15)17(20-12)21-13-4-2-3-5-13/h2-3,11,13H,4-10H2,1H3,(H,19,20,21)
• InChIKey: LWCXCKKCKUFBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclopent-3-en-1-yl)amino]-2-methyl-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-[4-(cyclopent-3-en-1-ylamino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-cyclopent-3-en-1-yl-2-methyl-7-(1H-tetrazol-1-ylacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.082363
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.05751942
• LogD (pH = 7.4): 0.33212402
• Log P: 0.34028515
• 摩尔折射率: 112.66 cm^3
• 极化性: 35.91699 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 4