1-(2-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 578870
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)C)CC2)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(C)nc2c1CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-13(26-16-5-4-8-20-12-16)11-21-19-17-6-9-24(15(3)25)10-7-18(17)22-14(2)23-19/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: YWZYHWDDFCLLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[2-(pyridin-3-yloxy)propyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[2-(pyridin-3-yloxy)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.590715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66822183
• LogD (pH = 7.4): 1.1306344
• Log P: 1.1399173
• 摩尔折射率: 100.9688 cm^3
• 极化性: 37.874153 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5