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

• ChemBase编号: 748962
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(n1)C)CCN(c1nccnc1)CC2)NCC1OCCCC1
• Canonical SMILES: Cc1nc(NCC2CCCCO2)c2c(n1)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C19H26N6O/c1-14-23-17-6-10-25(18-13-20-7-8-21-18)9-5-16(17)19(24-14)22-12-15-4-2-3-11-26-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,22,23,24)
• InChIKey: WZDBJHSOKOILGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.674067
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9967212
• LogD (pH = 7.4): 1.9014788
• Log P: 1.9435319
• 摩尔折射率: 103.2374 cm^3
• 极化性: 37.885487 Å^3
• 极化表面积: 76.06 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 76.06 Å^2
• 可自由旋转的化学键: 4