N-cyclopropyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 463652
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: n12c(nnn1)ccc(C(=O)N1CCc3c(ncnc3CC1)NC1CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C17H18N8O/c26-17(11-1-4-15-21-22-23-25(15)9-11)24-7-5-13-14(6-8-24)18-10-19-16(13)20-12-2-3-12/h1,4,9-10,12H,2-3,5-8H2,(H,18,19,20)
• InChIKey: UTXRYEQWBXJTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-7-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-7-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.20377
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7384822
• LogD (pH = 7.4): 0.7923285
• Log P: 0.7930611
• 摩尔折射率: 109.5048 cm^3
• 极化性: 34.805042 Å^3
• 极化表面积: 101.2 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: -0.39
• LOG S: -2.73
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3