1-[2-methyl-4-({[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}amino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 526751
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCC1ON=C(C1)C(C)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCC1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-11(2)17-9-14(25-22-17)10-19-18-15-5-7-23(13(4)24)8-6-16(15)20-12(3)21-18/h11,14H,5-10H2,1-4H3,(H,19,20,21)
• InChIKey: YPAUWLHUQKWXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}amino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-(4-{[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino}-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.407911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7044729
• LogD (pH = 7.4): 2.1067104
• Log P: 2.1151273
• 摩尔折射率: 97.6964 cm^3
• 极化性: 36.568302 Å^3
• 极化表面积: 79.71 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: 0.83
• LOG S: -2.43
• 极化表面积: 79.71 Å^2
• 可自由旋转的化学键: 4