4-[2-ethyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 584738
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)N1CCCC1)CC2)N1CCOCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCOCC1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-2-17-20-16-6-10-24(19(25)23-7-3-4-8-23)9-5-15(16)18(21-17)22-11-13-26-14-12-22/h2-14H2,1H3
• InChIKey: ZIVFCSZJUDDGPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-ethyl-7-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[2-ethyl-7-(pyrrolidine-1-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 2-ethyl-4-morpholin-4-yl-7-(pyrrolidin-1-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6983025
• LogD (pH = 7.4): 1.9383556
• Log P: 1.9424717
• 摩尔折射率: 102.102 cm^3
• 极化性: 38.091225 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.86
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2