N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 556707
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc(nc2c1CCNCC2)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1nc(NCCc2c[nH]c3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N5/c1-13-23-18-8-10-20-9-7-16(18)19(24-13)21-11-6-14-12-22-17-5-3-2-4-15(14)17/h2-5,12,20,22H,6-11H2,1H3,(H,21,23,24)
• InChIKey: JPEXTKUZONLVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 2.43
• LOG S: -2.61
• 极化表面积: 65.63 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.162544
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6189365
• LogD (pH = 7.4): 0.63132
• Log P: 2.7628531
• 摩尔折射率: 99.0429 cm^3
• 极化性: 37.881348 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4