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

• ChemBase编号: 865795
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(ncnc1CCNCC2)NCCn1ccc2c1cccc2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H21N5/c1-2-4-17-14(3-1)7-11-23(17)12-10-20-18-15-5-8-19-9-6-16(15)21-13-22-18/h1-4,7,11,13,19H,5-6,8-10,12H2,(H,20,21,22)
• InChIKey: CYNIEVFLMYXCMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.641634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.026395
• LogD (pH = 7.4): 0.0743808
• Log P: 2.157852
• 摩尔折射率: 94.0366 cm^3
• 极化性: 36.112583 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: 2.35
• LOG S: -2.44
• 极化表面积: 54.77 Å^2
• 可自由旋转的化学键: 4