2-methyl-N-(1,2-oxazol-3-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 521458
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(N1CCc2c(nc(nc2CC1)C)NCc1nocc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)nc(nc2NCc1nocc1)C
• InChI: InChI=1S/C18H24N6O2/c1-13-20-16-5-10-24(18(25)23-7-2-3-8-23)9-4-15(16)17(21-13)19-12-14-6-11-26-22-14/h6,11H,2-5,7-10,12H2,1H3,(H,19,20,21)
• InChIKey: CIBYMVJRXAEXHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoxazol-3-ylmethyl)-2-methyl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.328299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9020084
• LogD (pH = 7.4): 1.2806677
• Log P: 1.2884604
• 摩尔折射率: 99.6982 cm^3
• 极化性: 36.365967 Å^3
• 极化表面积: 87.39 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: 1
• Log P: 1.02
• LOG S: -2.67
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 3