N-{3-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 497370
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(CN(CC)C)C
• Canonical SMILES: CCN(CC(CNc1nc(C)nc2c1CCNCC2)C)C
• InChI: InChI=1S/C16H29N5/c1-5-21(4)11-12(2)10-18-16-14-6-8-17-9-7-15(14)19-13(3)20-16/h12,17H,5-11H2,1-4H3,(H,18,19,20)
• InChIKey: OVZFJUQURSYGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{3-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-ethyl-N,2-dimethyl-N'-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.404195
• LogD (pH = 7.4): -3.0519364
• Log P: 1.5487435
• 摩尔折射率: 90.6383 cm^3
• 极化性: 33.86742 Å^3
• 极化表面积: 53.08 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: 1.47
• LOG S: -1.57
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6