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

• ChemBase编号: 464967
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNc1c2c(ncn1)CCNCC2
• Canonical SMILES: O=c1[nH]n(CCNc2ncnc3c2CCNCC3)c(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c25-17-12-3-1-2-4-13(12)18(26)24(23-17)10-9-20-16-14-5-7-19-8-6-15(14)21-11-22-16/h1-4,11,19H,5-10H2,(H,23,25)(H,20,21,22)
• InChIKey: XKINGSBGOBOALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.983094
• LogD (pH = 7.4): -1.8823152
• Log P: 0.20120956
• 摩尔折射率: 99.5069 cm^3
• 极化性: 35.934433 Å^3
• 极化表面积: 99.25 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: -0.88
• LOG S: -2.33
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4