1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 601568
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(nc2c(c1NCCn1[nH]c(=O)ccc1=O)CCNCC2)NC1CC1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCNc1nc(NC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C17H23N7O2/c25-14-3-4-15(26)24(23-14)10-9-19-16-12-5-7-18-8-6-13(12)21-17(22-16)20-11-1-2-11/h3-4,11,18H,1-2,5-10H2,(H,23,25)(H2,19,20,21,22)
• InChIKey: UMLVZDMYTAKHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{[2-(cyclopropylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-(2-{[2-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.453705
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.066593
• LogD (pH = 7.4): -2.6725907
• Log P: -0.8154916
• 摩尔折射率: 100.8945 cm^3
• 极化性: 36.175735 Å^3
• 极化表面积: 111.28 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: 4
• Log P: -1.82
• LOG S: -1.56
• 极化表面积: 116.73 Å^2
• 可自由旋转的化学键: 6