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

• ChemBase编号: 824858
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: Nc1nc(NCCn2ncc3c(c2=O)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H21N7O/c19-18-23-15-6-8-20-7-5-14(15)16(24-18)21-9-10-25-17(26)13-4-2-1-3-12(13)11-22-25/h1-4,11,20H,5-10H2,(H3,19,21,23,24)
• InChIKey: LPZOZFZJCQXHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.599262
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7719204
• LogD (pH = 7.4): -1.2540404
• Log P: 0.9255932
• 摩尔折射率: 103.716 cm^3
• 极化性: 36.77504 Å^3
• 极化表面积: 108.53 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: 3
• Log P: 0.64
• LOG S: -2.31
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4