N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 377984
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n12c(nnc1CCC2)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H19N7/c1-2-12-19-20-13(21(12)7-1)8-16-14-10-3-5-15-6-4-11(10)17-9-18-14/h9,15H,1-8H2,(H,16,17,18)
• InChIKey: QPLOEUCIDZWWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.171549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.857097
• LogD (pH = 7.4): -2.7558148
• Log P: -0.6738453
• 摩尔折射率: 83.3077 cm^3
• 极化性: 29.710209 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -0.84
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 3