N-cyclopropyl-7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 843110
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCc2c(ncnc2CC1)NC1CC1
• Canonical SMILES: O=C(c1noc(c1)C1CC1)N1CCc2c(CC1)ncnc2NC1CC1
• InChI: InChI=1S/C18H21N5O2/c24-18(15-9-16(25-22-15)11-1-2-11)23-7-5-13-14(6-8-23)19-10-20-17(13)21-12-3-4-12/h9-12H,1-8H2,(H,19,20,21)
• InChIKey: JWBAYTLNPUXKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-cyclopropyl-7-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopropyl-7-[(5-cyclopropylisoxazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.20377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.282522
• LogD (pH = 7.4): 1.3363681
• Log P: 1.3371007
• 摩尔折射率: 94.8251 cm^3
• 极化性: 34.297836 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: 0.43
• LOG S: -2.04
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4