1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 570930
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)C)CCN(C(=O)CCN1OCCC1)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C19H29N5O2/c1-15-20-17-6-12-22(18(25)7-13-24-10-4-14-26-24)11-5-16(17)19(21-15)23-8-2-3-9-23/h2-14H2,1H3
• InChIKey: FCEBTQGKVUFSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 7-(3-isoxazolidin-2-ylpropanoyl)-2-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.4

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7403944
• LogD (pH = 7.4): 1.0849371
• Log P: 1.0917125
• 摩尔折射率: 101.9075 cm^3
• 极化性: 38.473766 Å^3
• 极化表面积: 61.8 Å^2