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

• ChemBase编号: 327705
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: [nH]1c(cc2c1cccc2)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5/c1-2-4-15-12(3-1)9-13(22-15)10-19-17-14-5-7-18-8-6-16(14)20-11-21-17/h1-4,9,11,18,22H,5-8,10H2,(H,19,20,21)
• InChIKey: KVOZZSGIKRWQTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.656078
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4063363
• LogD (pH = 7.4): -0.305434
• Log P: 1.7769293
• 摩尔折射率: 89.541 cm^3
• 极化性: 34.346775 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -1.69
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3