N-(naphthalen-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 315364
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c12c(ncnc1CCNCC2)NCc1c2c(ccc1)cccc2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cccc2c1cccc2
• InChI: InChI=1S/C19H20N4/c1-2-7-16-14(4-1)5-3-6-15(16)12-21-19-17-8-10-20-11-9-18(17)22-13-23-19/h1-7,13,20H,8-12H2,(H,21,22,23)
• InChIKey: HNMXICCPBJUFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(naphthalen-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(naphthalen-1-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(1-naphthylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.326775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43591523
• LogD (pH = 7.4): 0.6649837
• Log P: 2.747643
• 摩尔折射率: 95.0272 cm^3
• 极化性: 36.685825 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.88
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3