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

• ChemBase编号: 667397
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(ncn1)CCN(Cc1cc(OC)ccc1)CC2)NC1CCOC1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(CC1)ncnc2NC1COCC1
• InChI: InChI=1S/C20H26N4O2/c1-25-17-4-2-3-15(11-17)12-24-8-5-18-19(6-9-24)21-14-22-20(18)23-16-7-10-26-13-16/h2-4,11,14,16H,5-10,12-13H2,1H3,(H,21,22,23)
• InChIKey: DQPOJHZAJHBWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-N-(oxolan-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-N-(oxolan-3-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-methoxybenzyl)-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: 18.537043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.84414214
• LogD (pH = 7.4): 0.95116824
• Log P: 1.8847692
• 摩尔折射率: 103.945 cm^3
• 极化性: 38.961475 Å^3
• 极化表面积: 59.51 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: 1.86
• LOG S: -2.37
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5