N-cyclopropyl-4-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 549400
• 分子式: C17H25N9
• 平均质量: 355.4407
• 单一同位素质量: 355.22329185
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2N1CCC(CC1)c1nnn[nH]1)NC1CC1
• InChI: InChI=1S/C17H25N9/c1-2-12(1)19-17-20-14-4-8-18-7-3-13(14)16(21-17)26-9-5-11(6-10-26)15-22-24-25-23-15/h11-12,18H,1-10H2,(H,19,20,21)(H,22,23,24,25)
• InChIKey: UDUDUTUEPDLMTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.849622
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2398236
• LogD (pH = 7.4): -0.8250089
• Log P: -0.8163867
• 摩尔折射率: 104.0477 cm^3
• 极化性: 36.715805 Å^3
• 极化表面积: 107.54 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: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -1.31
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 4