7-methyl-2-phenyl-N-[1-(pyridin-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 368037
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(nc(nc2c1CCN(CC2)C)c1ccccc1)NC(c1cnccc1)C
• Canonical SMILES: CN1CCc2c(CC1)c(NC(c1cccnc1)C)nc(n2)c1ccccc1
• InChI: InChI=1S/C22H25N5/c1-16(18-9-6-12-23-15-18)24-22-19-10-13-27(2)14-11-20(19)25-21(26-22)17-7-4-3-5-8-17/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: IHINSSYPBDRLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-phenyl-N-[1-(pyridin-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-methyl-2-phenyl-N-[1-(pyridin-3-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-methyl-2-phenyl-N-(1-pyridin-3-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.583166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7744246
• LogD (pH = 7.4): 2.628865
• Log P: 3.7973776
• 摩尔折射率: 121.5447 cm^3
• 极化性: 42.208534 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -1.67
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4