N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 849117
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(ncnc1CCNCC2)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N4O2/c1-2-4-16-15(3-1)22-10-12(23-16)9-19-17-13-5-7-18-8-6-14(13)20-11-21-17/h1-4,11-12,18H,5-10H2,(H,19,20,21)
• InChIKey: YNAWOVNLBWVPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.181866
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7756637
• LogD (pH = 7.4): -0.67489934
• Log P: 1.4083135
• 摩尔折射率: 88.681 cm^3
• 极化性: 33.430595 Å^3
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.78
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 3