4-(azepan-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 429410
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N1CCCCCC1
• Canonical SMILES: COCCNc1nc(N2CCCCCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H29N5O/c1-23-13-10-19-17-20-15-7-9-18-8-6-14(15)16(21-17)22-11-4-2-3-5-12-22/h18H,2-13H2,1H3,(H,19,20,21)
• InChIKey: YPHVWAVGXWDREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(azepan-1-yl)-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-azepan-1-yl-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 15.520844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4384782
• LogD (pH = 7.4): -0.09625702
• Log P: 2.0684822
• 摩尔折射率: 96.1255 cm^3
• 极化性: 35.35879 Å^3
• 极化表面积: 62.31 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: 1.14
• LOG S: -1.5
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5