N-(oxolan-3-ylmethyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 581458
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(ncnc1CCN(C(=O)c1cnccc1)CC2)NCC1COCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(CC1)ncnc2NCC1COCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(15-2-1-6-20-11-15)24-7-3-16-17(4-8-24)22-13-23-18(16)21-10-14-5-9-26-12-14/h1-2,6,11,13-14H,3-5,7-10,12H2,(H,21,22,23)
• InChIKey: PKYJXVRCCPMFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-ylmethyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(oxolan-3-ylmethyl)-7-(pyridine-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-(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: 19.279764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23656088
• LogD (pH = 7.4): 0.2980764
• Log P: 0.29891226
• 摩尔折射率: 100.6376 cm^3
• 极化性: 37.0294 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.92
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4