N4-cyclopropyl-7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 358020
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(C(=O)N2CCc3c(nc(nc3CC2)N)NC2CC2)c(C2CC2)ocn1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC1)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H22N6O2/c19-18-22-13-6-8-24(7-5-12(13)16(23-18)21-11-3-4-11)17(25)14-15(10-1-2-10)26-9-20-14/h9-11H,1-8H2,(H3,19,21,22,23)
• InChIKey: XIMDQVXZBRVHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-7-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopropyl-7-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.71951
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36404732
• LogD (pH = 7.4): 0.6914133
• Log P: 0.7643067
• 摩尔折射率: 98.7389 cm^3
• 极化性: 35.453594 Å^3
• 极化表面积: 110.17 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: 2
• Log P: 0.58
• LOG S: -2.28
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 4