N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 364517
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(ncnc1CCNCC2)NCCCOc1cnccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCCOc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-3-13(11-18-6-1)22-10-2-7-19-16-14-4-8-17-9-5-15(14)20-12-21-16/h1,3,6,11-12,17H,2,4-5,7-10H2,(H,19,20,21)
• InChIKey: WMLFQVNXRRLRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[3-(pyridin-3-yloxy)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): -2.734444
• LogD (pH = 7.4): -1.5647635
• Log P: 0.52003
• 摩尔折射率: 87.2251 cm^3
• 极化性: 32.58085 Å^3
• 极化表面积: 71.96 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: 1.2
• LOG S: -1.4
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6