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

• ChemBase编号: 518989
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C17H18N8O/c26-16(15-22-17-18-6-1-7-25(17)23-15)24-8-4-12-13(5-9-24)19-10-20-14(12)21-11-2-3-11/h1,6-7,10-11H,2-5,8-9H2,(H,19,20,21)
• InChIKey: UEEHQLPJOWFGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.203768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9953331
• LogD (pH = 7.4): 1.0491961
• Log P: 1.0499289
• 摩尔折射率: 108.6198 cm^3
• 极化性: 34.80414 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: -0.19
• LOG S: -2.9
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3