1-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 575592
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCn1nccc1)CC2)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCOCC1)CCn1cccn1
• InChI: InChI=1S/C18H24N6O2/c25-17(4-9-24-6-1-5-21-24)22-7-2-15-16(3-8-22)19-14-20-18(15)23-10-12-26-13-11-23/h1,5-6,14H,2-4,7-13H2
• InChIKey: LEHAPXPIVURCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-morpholin-4-yl-7-[3-(1H-pyrazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35846207
• LogD (pH = 7.4): 0.3993015
• Log P: 0.39984825
• 摩尔折射率: 109.9413 cm^3
• 极化性: 36.81125 Å^3
• 极化表面积: 76.38 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: 0
• Log P: -0.23
• LOG S: -2.91
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4