7-(2,1-benzoxazole-3-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 646772
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CCc2c(ncnc2CC1)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)c1onc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c1-2-9-20-18-14-7-10-24(11-8-15(14)21-12-22-18)19(25)17-13-5-3-4-6-16(13)23-26-17/h2-6,12H,1,7-11H2,(H,20,21,22)
• InChIKey: VVMTYNLCOULVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,1-benzoxazole-3-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(2,1-benzoxazole-3-carbonyl)-N-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-allyl-7-(2,1-benzisoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.74941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8350874
• LogD (pH = 7.4): 1.888211
• Log P: 1.8889332
• 摩尔折射率: 100.7612 cm^3
• 极化性: 37.534805 Å^3
• 极化表面积: 84.15 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: 1.18
• LOG S: -2.75
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4