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

• ChemBase编号: 707940
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(ncnc1CCN(CC1COCC1)CC2)NCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCNc1ncnc2c1CCN(CC2)CC1COCC1
• InChI: InChI=1S/C19H28N6O/c1-15-10-23-25(11-15)8-5-20-19-17-2-6-24(12-16-4-9-26-13-16)7-3-18(17)21-14-22-19/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22)
• InChIKey: XFQNAWRLOGNKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-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: 19.520184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0836177
• LogD (pH = 7.4): -0.5427934
• Log P: 1.1785183
• 摩尔折射率: 115.8864 cm^3
• 极化性: 38.628853 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.99
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6