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

• ChemBase编号: 637268
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1c[nH]cn1)C1CC1
• InChI: InChI=1S/C16H22N6/c1-2-11(1)15-21-14-5-7-17-6-4-13(14)16(22-15)19-8-3-12-9-18-10-20-12/h9-11,17H,1-8H2,(H,18,20)(H,19,21,22)
• InChIKey: YXHORHFYWALEFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448664
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0251849
• LogD (pH = 7.4): -0.9496714
• Log P: 1.2486533
• 摩尔折射率: 87.7326 cm^3
• 极化性: 32.41709 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.49
• LOG S: -0.79
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5