N-cyclopropyl-2-ethyl-7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 855694
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)C1OCCCC1)CC2)NC1CC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)C1CCCCO1
• InChI: InChI=1S/C19H28N4O2/c1-2-17-21-15-9-11-23(19(24)16-5-3-4-12-25-16)10-8-14(15)18(22-17)20-13-6-7-13/h13,16H,2-12H2,1H3,(H,20,21,22)
• InChIKey: CUCQEMOGJMELQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-ethyl-7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-2-ethyl-7-(oxane-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-2-ethyl-7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.537666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8864317
• LogD (pH = 7.4): 2.1842377
• Log P: 2.189755
• 摩尔折射率: 98.3335 cm^3
• 极化性: 36.94484 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4