N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 540475
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(nnnc1)c1ccc(C(=O)NCCc2nc3c(c(n2)C)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H19N7O/c1-12-15-3-2-4-16(15)22-17(21-12)9-10-19-18(26)13-5-7-14(8-6-13)25-11-20-23-24-25/h5-8,11H,2-4,9-10H2,1H3,(H,19,26)
• InChIKey: KGWPEMMZUKMYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.20523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4877129
• LogD (pH = 7.4): 1.4880474
• Log P: 1.4880515
• 摩尔折射率: 99.5039 cm^3
• 极化性: 36.39796 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.15
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5