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

• ChemBase编号: 637543
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2c(nc(n1)C)CCN(c1c(nccn1)OC)CC2)NC1CCOC1
• Canonical SMILES: COc1nccnc1N1CCc2c(CC1)nc(nc2NC1COCC1)C
• InChI: InChI=1S/C18H24N6O2/c1-12-21-15-4-9-24(17-18(25-2)20-7-6-19-17)8-3-14(15)16(22-12)23-13-5-10-26-11-13/h6-7,13H,3-5,8-11H2,1-2H3,(H,21,22,23)
• InChIKey: JZIFNIRAGGYAOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.817995
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.55108386
• LogD (pH = 7.4): 1.438199
• Log P: 1.47804
• 摩尔折射率: 100.7685 cm^3
• 极化性: 36.75614 Å^3
• 极化表面积: 85.29 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: 1
• Log P: 1.99
• LOG S: -3.5
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 4