N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 837356
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(nc2c(c1NCCc1c(onc1C)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1onc(c1CCNc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C19H23N5O2/c1-12-14(13(2)26-24-12)6-10-21-18-15-5-8-20-9-7-16(15)22-19(23-18)17-4-3-11-25-17/h3-4,11,20H,5-10H2,1-2H3,(H,21,22,23)
• InChIKey: ONPZBIADDIGFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91532844
• LogD (pH = 7.4): 0.2809897
• Log P: 2.36305
• 摩尔折射率: 112.3172 cm^3
• 极化性: 37.551758 Å^3
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.58
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5