N-[2-(1H-indol-1-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 669628
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCn1ccc2c1cccc2
• Canonical SMILES: Cc1nc(NCCn2ccc3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N5/c1-14-22-17-7-10-20-9-6-16(17)19(23-14)21-11-13-24-12-8-15-4-2-3-5-18(15)24/h2-5,8,12,20H,6-7,9-11,13H2,1H3,(H,21,22,23)
• InChIKey: DRSSPWMMDROGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-indol-1-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.96129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5866301
• LogD (pH = 7.4): 0.66181904
• Log P: 2.793027
• 摩尔折射率: 98.661 cm^3
• 极化性: 37.87912 Å^3
• 极化表面积: 54.77 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.31
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4