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

• ChemBase编号: 564895
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1nc(NCC2(CCOCC2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C21H28N4O/c1-16-24-19-8-12-22-11-7-18(19)20(25-16)23-15-21(9-13-26-14-10-21)17-5-3-2-4-6-17/h2-6,22H,7-15H2,1H3,(H,23,24,25)
• InChIKey: ALPODNWDKVLLBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.803478
• LogD (pH = 7.4): 0.4459415
• Log P: 2.5773287
• 摩尔折射率: 106.3754 cm^3
• 极化性: 39.976765 Å^3
• 极化表面积: 59.07 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: 2.67
• LOG S: -3.04
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4