N2-cyclopropyl-7-(1,2-oxazole-3-carbonyl)-N4-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 576808
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(nc2c(c1NCC=C)CCN(C(=O)c1nocc1)CC2)NC1CC1
• Canonical SMILES: C=CCNc1nc(NC2CC2)nc2c1CCN(CC2)C(=O)c1nocc1
• InChI: InChI=1S/C18H22N6O2/c1-2-8-19-16-13-5-9-24(17(25)15-7-11-26-23-15)10-6-14(13)21-18(22-16)20-12-3-4-12/h2,7,11-12H,1,3-6,8-10H2,(H2,19,20,21,22)
• InChIKey: GWNHYYTZSTWFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-7-(1,2-oxazole-3-carbonyl)-N4-(prop-2-en-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-7-(1,2-oxazole-3-carbonyl)-N4-(prop-2-en-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-allyl-N~2~-cyclopropyl-7-(isoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.342296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6569348
• LogD (pH = 7.4): 1.5526713
• Log P: 1.5965841
• 摩尔折射率: 101.7845 cm^3
• 极化性: 35.998913 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.38
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6