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

• ChemBase编号: 350677
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c12c(ncnc1CCN(CC2)C1CCOCC1)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNc1ncnc2c1CCN(CC2)C1CCOCC1
• InChI: InChI=1S/C19H31N5O/c1-23-7-2-15(13-23)12-20-19-17-3-8-24(16-5-10-25-11-6-16)9-4-18(17)21-14-22-19/h14-16H,2-13H2,1H3,(H,20,21,22)
• InChIKey: KKKFRPXWUKZAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-7-(oxan-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-7-(oxan-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-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: 1
• LogD (pH = 5.5): -6.0027905
• LogD (pH = 7.4): -2.8698902
• Log P: 0.46232206
• 摩尔折射率: 103.3039 cm^3
• 极化性: 38.699966 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.36
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4