3-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)propanamide

• ChemBase编号: 678130
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)N1CCN(CCC(=O)N)CC1
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N1CCN(CC1)CCC(=O)N)C
• InChI: InChI=1S/C17H28N6O/c1-13-19-15-4-7-21(2)6-3-14(15)17(20-13)23-11-9-22(10-12-23)8-5-16(18)24/h3-12H2,1-2H3,(H2,18,24)
• InChIKey: UZCAZWUEACTALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2,7-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{2,7-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-1-yl)propanamide
• 别名: 3-[4-(2,7-dimethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.748849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.252289
• LogD (pH = 7.4): -0.7644624
• Log P: 0.4476499
• 摩尔折射率: 96.7746 cm^3
• 极化性: 36.19108 Å^3
• 极化表面积: 78.59 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: 1
• Log P: -0.35
• LOG S: -2.63
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4