3-[2-methyl-4-(4-methyl-1,4-diazepan-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propane-1,2-diol

• ChemBase编号: 611837
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)CC(O)CO)N1CCN(CCC1)C
• Canonical SMILES: OCC(CN1CCc2c(CC1)c(nc(n2)C)N1CCCN(CC1)C)O
• InChI: InChI=1S/C18H31N5O2/c1-14-19-17-5-9-22(12-15(25)13-24)8-4-16(17)18(20-14)23-7-3-6-21(2)10-11-23/h15,24-25H,3-13H2,1-2H3
• InChIKey: WFPDGBRGFFRANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-4-(4-methyl-1,4-diazepan-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propane-1,2-diol
• IUPAC传统名: 3-[2-methyl-4-(4-methyl-1,4-diazepan-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propane-1,2-diol
• 别名: 3-[2-methyl-4-(4-methyl-1,4-diazepan-1-yl)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.99756
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.8607626
• LogD (pH = 7.4): -1.3011537
• Log P: 0.2744787
• 摩尔折射率: 101.2886 cm^3
• 极化性: 38.065536 Å^3
• 极化表面积: 75.96 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -0.53
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 4