7-(1,2-oxazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 678229
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2ncccc2)nocc1
• Canonical SMILES: O=C(c1ccon1)N1CCc2c(CC1)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C18H18N6O2/c25-18(16-6-10-26-23-16)24-8-4-14-15(5-9-24)21-12-22-17(14)20-11-13-3-1-2-7-19-13/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,20,21,22)
• InChIKey: DPJSXLQVHOUUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2-oxazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1,2-oxazole-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(isoxazol-3-ylcarbonyl)-N-(pyridin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.161602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7815309
• LogD (pH = 7.4): 0.83574516
• Log P: 0.8364781
• 摩尔折射率: 97.2043 cm^3
• 极化性: 35.310654 Å^3
• 极化表面积: 97.04 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: -0.95
• LOG S: -0.95
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4