4-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 484195
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: Nc1nc(NCc2n[nH]c(=O)c3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N7O/c18-17-21-13-6-8-19-7-5-12(13)15(22-17)20-9-14-10-3-1-2-4-11(10)16(25)24-23-14/h1-4,19H,5-9H2,(H,24,25)(H3,18,20,21,22)
• InChIKey: DMSWJAHJBKXBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-2H-phthalazin-1-one
• 别名: 4-{[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.050693
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.2502303
• LogD (pH = 7.4): -1.756292
• Log P: 0.24159725
• 摩尔折射率: 98.048 cm^3
• 极化性: 34.93717 Å^3
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.44
• LOG S: -2.04
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 3