2-cyclopentyl-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 794207
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(nc2c(c1NCCOC)CCNCC2)C1CCCC1
• Canonical SMILES: COCCNc1nc(nc2c1CCNCC2)C1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-21-11-10-18-16-13-6-8-17-9-7-14(13)19-15(20-16)12-4-2-3-5-12/h12,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: REBCESGNTYBWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopentyl-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopentyl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.317005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2421978
• LogD (pH = 7.4): -0.043062814
• Log P: 2.0801234
• 摩尔折射率: 86.2335 cm^3
• 极化性: 32.299282 Å^3
• 极化表面积: 59.07 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: 2
• Log P: 1.5
• LOG S: -1.59
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5