6-{4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 564801
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCc2c(ncnc2CC1)NCCCOC
• Canonical SMILES: COCCCNc1ncnc2c1CCN(CC2)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H22N6O3/c1-26-10-2-7-18-16-12-5-8-23(9-6-13(12)19-11-20-16)17(25)14-3-4-15(24)22-21-14/h3-4,11H,2,5-10H2,1H3,(H,22,24)(H,18,19,20)
• InChIKey: KRYUOHZIMWUQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methoxypropyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[(3-methoxypropyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2H-pyridazin-3-one
• 别名: 6-({4-[(3-methoxypropyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}carbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 9.696437
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.51507485
• LogD (pH = 7.4): -0.46005464
• Log P: -0.45733818
• 摩尔折射率: 99.0278 cm^3
• 极化性: 35.82648 Å^3
• 极化表面积: 108.81 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: 6
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.39
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 6