N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 646598
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12c(ncnc1CCNCC2)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H29N5O/c1-22-10-5-14(6-11-22)23-12-2-7-19-17-15-3-8-18-9-4-16(15)20-13-21-17/h13-14,18H,2-12H2,1H3,(H,19,20,21)
• InChIKey: DGBCHUPANYHWAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.3097806
• LogD (pH = 7.4): -3.6134748
• Log P: 0.07348344
• 摩尔折射率: 95.3244 cm^3
• 极化性: 35.74544 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.17
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6