N4-(3-phenoxypropyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 855223
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCCOc1ccccc1
• Canonical SMILES: Nc1nc(NCCCOc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H23N5O/c18-17-21-15-8-11-19-10-7-14(15)16(22-17)20-9-4-12-23-13-5-2-1-3-6-13/h1-3,5-6,19H,4,7-12H2,(H3,18,20,21,22)
• InChIKey: JQPBUCFRRFCQHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(3-phenoxypropyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-(3-phenoxypropyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-(3-phenoxypropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.60094
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1175733
• LogD (pH = 7.4): -0.59268385
• Log P: 1.5875624
• 摩尔折射率: 94.0284 cm^3
• 极化性: 34.61618 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -2.5
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6