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

• ChemBase编号: 604714
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(ncnc1CCN(Cc1cnccc1)CC2)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncnc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-3-15(11-20-7-1)13-24-8-5-17-18(6-9-24)22-14-23-19(17)21-12-16-4-2-10-25-16/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2,(H,21,22,23)
• InChIKey: NOKLZEUAOAYREO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.374956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4191921
• LogD (pH = 7.4): 0.38004532
• Log P: 1.3421308
• 摩尔折射率: 99.9695 cm^3
• 极化性: 37.38639 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -0.04
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5