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

• ChemBase编号: 857263
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(c2c(nc1c1occc1)CCNCC2)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)c1ccco1)Cc1cnccn1
• InChI: InChI=1S/C18H20N6O/c1-24(12-13-11-20-8-9-21-13)18-14-4-6-19-7-5-15(14)22-17(23-18)16-3-2-10-25-16/h2-3,8-11,19H,4-7,12H2,1H3
• InChIKey: HPUWIKPUIPIJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6713779
• LogD (pH = 7.4): -0.47033575
• Log P: 1.605658
• 摩尔折射率: 105.7778 cm^3
• 极化性: 36.317177 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.13
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4