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

• ChemBase编号: 679043
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(=O)n(ncc2c1cccc2)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCn2ncc3c(c2=O)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-13-23-17-7-9-20-8-6-16(17)18(24-13)21-10-11-25-19(26)15-5-3-2-4-14(15)12-22-25/h2-5,12,20H,6-11H2,1H3,(H,21,23,24)
• InChIKey: JUNFFIHJDNRRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({2-methyl-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-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]phthalazin-1-one
• 别名: 2-{2-[(2-methyl-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: 19.539383
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5675495
• LogD (pH = 7.4): -0.3186645
• Log P: 1.8126036
• 摩尔折射率: 103.694 cm^3
• 极化性: 37.389374 Å^3
• 极化表面积: 82.51 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: 0.93
• LOG S: -2.55
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4