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

• ChemBase编号: 426968
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(OCc2ccccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)OCc2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c21-20-23-18-9-11-22-10-8-17(18)19(24-20)25-12-4-7-16(13-25)26-14-15-5-2-1-3-6-15/h1-3,5-6,16,22H,4,7-14H2,(H2,21,23,24)
• InChIKey: UWLABXRVIBWSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(benzyloxy)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[3-(benzyloxy)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: 17.574467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.95403934
• LogD (pH = 7.4): 0.49094713
• Log P: 2.661881
• 摩尔折射率: 105.7129 cm^3
• 极化性: 39.42262 Å^3
• 极化表面积: 76.3 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.39
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4