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

• ChemBase编号: 825280
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc2c1CCNCC2)N)N(CCCc1ccccc1)C
• Canonical SMILES: Nc1nc(N(CCCc2ccccc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H25N5/c1-23(13-5-8-14-6-3-2-4-7-14)17-15-9-11-20-12-10-16(15)21-18(19)22-17/h2-4,6-7,20H,5,8-13H2,1H3,(H2,19,21,22)
• InChIKey: BQIZLIOJFSNCRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.582245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.67087626
• LogD (pH = 7.4): 0.80302304
• Log P: 2.976522
• 摩尔折射率: 96.8142 cm^3
• 极化性: 35.71059 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.89
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5