1-methyl-4-[7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane

• ChemBase编号: 793289
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2c(ncn1)CCN(C(=O)C1COCC1)CC2)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncnc2c1CCN(CC2)C(=O)C1CCOC1
• InChI: InChI=1S/C19H29N5O2/c1-22-6-2-7-23(11-10-22)18-16-3-8-24(9-4-17(16)20-14-21-18)19(25)15-5-12-26-13-15/h14-15H,2-13H2,1H3
• InChIKey: CWBISYMVEZPGNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[7-(oxolane-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane
• 别名: 4-(4-methyl-1,4-diazepan-1-yl)-7-(tetrahydrofuran-3-ylcarbonyl)-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): -2.3557284
• LogD (pH = 7.4): -0.5638858
• Log P: 0.31832498
• 摩尔折射率: 102.6763 cm^3
• 极化性: 38.548786 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: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.17
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2