N-[3-(azepan-1-yl)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 351630
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(c2c(ncn1)CCNCC2)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)CCCN1CCCCCC1
• InChI: InChI=1S/C18H31N5/c1-22(11-6-14-23-12-4-2-3-5-13-23)18-16-7-9-19-10-8-17(16)20-15-21-18/h15,19H,2-14H2,1H3
• InChIKey: QWGYNEFFYBRPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepan-1-yl)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(azepan-1-yl)propyl]-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(3-azepan-1-ylpropyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.550145
• LogD (pH = 7.4): -2.2692149
• Log P: 2.0424979
• 摩尔折射率: 97.8267 cm^3
• 极化性: 36.900013 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.36
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5