7-(1-methyl-1H-pyrrole-2-carbonyl)-N-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 741268
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(c1n(ccc1)C)N1CCc2c(ncnc2CC1)NC1CCOCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCc2c(CC1)ncnc2NC1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-23-8-2-3-17(23)19(25)24-9-4-15-16(5-10-24)20-13-21-18(15)22-14-6-11-26-12-7-14/h2-3,8,13-14H,4-7,9-12H2,1H3,(H,20,21,22)
• InChIKey: NJLGVCZODFENSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-methyl-1H-pyrrole-2-carbonyl)-N-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1-methylpyrrole-2-carbonyl)-N-(oxan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-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: 18.913973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62815833
• LogD (pH = 7.4): 0.6818271
• Log P: 0.68255717
• 摩尔折射率: 102.2093 cm^3
• 极化性: 37.400402 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3