2-{[2-(pyridin-3-yloxy)propyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 569769
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: [nH]1c(=O)c2c(nc1NCC(Oc1cnccc1)C)CCNCC2
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2/c1-11(23-12-3-2-6-18-10-12)9-19-16-20-14-5-8-17-7-4-13(14)15(22)21-16/h2-3,6,10-11,17H,4-5,7-9H2,1H3,(H2,19,20,21,22)
• InChIKey: ZTPCUNUJVKVZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyridin-3-yloxy)propyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[2-(pyridin-3-yloxy)propyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{[2-(pyridin-3-yloxy)propyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.831049
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4719253
• LogD (pH = 7.4): -2.301006
• Log P: -1.1110233
• 摩尔折射率: 87.023 cm^3
• 极化性: 33.278275 Å^3
• 极化表面积: 87.64 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: 5
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.1
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 5