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

• ChemBase编号: 766933
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCC1CCCC1
• Canonical SMILES: Cc1nc(NCCC2CCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H26N4/c1-12-19-15-8-10-17-9-7-14(15)16(20-12)18-11-6-13-4-2-3-5-13/h13,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: DPYBJRHOKJCZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopentylethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-cyclopentylethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-cyclopentylethyl)-2-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79745275
• LogD (pH = 7.4): 0.45310923
• Log P: 2.5847208
• 摩尔折射率: 84.4108 cm^3
• 极化性: 31.60988 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.17
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4