1-(3-{[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 627446
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(nc2c(c1NCCCn1c(=O)cccc1C)CCNCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCn2c(C)cccc2=O)c2c(n1)CCNCC2)C
• InChI: InChI=1S/C19H28N6O/c1-14-6-4-7-17(26)25(14)13-5-10-21-18-15-8-11-20-12-9-16(15)22-19(23-18)24(2)3/h4,6-7,20H,5,8-13H2,1-3H3,(H,21,22,23)
• InChIKey: UQNPEQOCHFDDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{[2-(dimethylamino)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methylpyridin-2-one
• 别名: 1-(3-{[2-(dimethylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.363163
• LogD (pH = 7.4): -1.0174181
• Log P: 1.1515684
• 摩尔折射率: 109.9965 cm^3
• 极化性: 39.076187 Å^3
• 极化表面积: 73.39 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: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6