2-ethyl-N,N-dimethyl-4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 520461
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)N(C)C)CC2)NCc1onc(c1)C
• Canonical SMILES: CCc1nc(NCc2onc(c2)C)c2c(n1)CCN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N6O2/c1-5-16-20-15-7-9-24(18(25)23(3)4)8-6-14(15)17(21-16)19-11-13-10-12(2)22-26-13/h10H,5-9,11H2,1-4H3,(H,19,20,21)
• InChIKey: UMZWMNUKNUMABR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,N-dimethyl-4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-ethyl-N,N-dimethyl-4-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-ethyl-N,N-dimethyl-4-{[(3-methylisoxazol-5-yl)methyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 17.018013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1901911
• LogD (pH = 7.4): 1.474444
• Log P: 1.4796017
• 摩尔折射率: 101.7753 cm^3
• 极化性: 37.005207 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4