N-(oxan-4-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 694282
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)NC1CCOCC1
• Canonical SMILES: O1CCC(CC1)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-7-19-8-2-13(1)17-22-16-4-10-20-9-3-15(16)18(23-17)21-14-5-11-24-12-6-14/h1-2,7-8,14,20H,3-6,9-12H2,(H,21,22,23)
• InChIKey: MZEANAFJHCZBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(oxan-4-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-4-yl-N-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.581362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.129878
• LogD (pH = 7.4): -0.94472796
• Log P: 1.1673161
• 摩尔折射率: 105.6941 cm^3
• 极化性: 36.22981 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.19
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 3