1-methyl-4-[2-methyl-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane

• ChemBase编号: 836149
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCN(CC1COCC1)CC2)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(C)nc2c1CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C20H33N5O/c1-16-21-19-5-10-24(14-17-6-13-26-15-17)9-4-18(19)20(22-16)25-8-3-7-23(2)11-12-25/h17H,3-15H2,1-2H3
• InChIKey: XQUQZPGCUYJYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-methyl-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[2-methyl-7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]-1,4-diazepane
• 别名: 2-methyl-4-(4-methyl-1,4-diazepan-1-yl)-7-(tetrahydrofuran-3-ylmethyl)-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): -4.505388
• LogD (pH = 7.4): -1.0511178
• Log P: 1.565251
• 摩尔折射率: 107.6275 cm^3
• 极化性: 40.463978 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.74
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3