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

• ChemBase编号: 396533
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCc1ncccc1C
• Canonical SMILES: Cc1cccnc1CNc1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-15-6-5-11-23-19(15)14-24-21-17-9-12-22-13-10-18(17)25-20(26-21)16-7-3-2-4-8-16/h2-8,11,22H,9-10,12-14H2,1H3,(H,24,25,26)
• InChIKey: ZYDBIFWOVCXMRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.165604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32610017
• LogD (pH = 7.4): 1.5236381
• Log P: 3.6378446
• 摩尔折射率: 116.3502 cm^3
• 极化性: 40.285126 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 1.78
• LOG S: -0.93
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4