1-[2-(dimethylamino)-4-[(2-phenylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 735351
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(nc2c(c1NCCc1ccccc1)CCN(C(=O)C)CC2)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCc1ccccc1)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-15(26)25-13-10-17-18(11-14-25)22-20(24(2)3)23-19(17)21-12-9-16-7-5-4-6-8-16/h4-8H,9-14H2,1-3H3,(H,21,22,23)
• InChIKey: DNQRGHRHXHRFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-[(2-phenylethyl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-[(2-phenylethyl)amino]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.84096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5518596
• LogD (pH = 7.4): 2.4050667
• Log P: 2.4435995
• 摩尔折射率: 107.2725 cm^3
• 极化性: 39.221138 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.14
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5