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

• ChemBase编号: 338547
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2c(nc(n1)C)CCN(CC1COCC1)CC2)NCc1nc(on1)C
• Canonical SMILES: Cc1nc(NCc2noc(n2)C)c2c(n1)CCN(CC2)CC1CCOC1
• InChI: InChI=1S/C18H26N6O2/c1-12-20-16-4-7-24(10-14-5-8-25-11-14)6-3-15(16)18(21-12)19-9-17-22-13(2)26-23-17/h14H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: BBPYJDLDTFTLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-(tetrahydrofuran-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.162334
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1243608
• LogD (pH = 7.4): -0.45623556
• Log P: 1.2486722
• 摩尔折射率: 101.6573 cm^3
• 极化性: 36.96953 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.25
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5