(3S,4S)-4-(piperidin-1-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 775290
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(c2c3c(ncn2)CCNCC3)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H27N5O/c23-16-11-22(10-15(16)21-8-2-1-3-9-21)17-13-4-6-18-7-5-14(13)19-12-20-17/h12,15-16,18,23H,1-11H2/t15-,16-/m0/s1
• InChIKey: QVHNBTOXONMIDK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(piperidin-1-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(piperidin-1-yl)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-piperidin-1-yl-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.168186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1839643
• LogD (pH = 7.4): -2.3219547
• Log P: 0.7958766
• 摩尔折射率: 92.024 cm^3
• 极化性: 34.94572 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -0.12
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2