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

• ChemBase编号: 501037
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(c2c(nc1c1ccncc1)CCN(CC2)CCN)N(CCOC)C
• Canonical SMILES: COCCN(c1nc(nc2c1CCN(CC2)CCN)c1ccncc1)C
• InChI: InChI=1S/C19H28N6O/c1-24(13-14-26-2)19-16-5-10-25(12-7-20)11-6-17(16)22-18(23-19)15-3-8-21-9-4-15/h3-4,8-9H,5-7,10-14,20H2,1-2H3
• InChIKey: JXXAPJRJECGZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6100628
• LogD (pH = 7.4): -0.63451934
• Log P: 1.3887784
• 摩尔折射率: 115.7414 cm^3
• 极化性: 40.32898 Å^3
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.51
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 7