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

• ChemBase编号: 611119
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)Oc2ccccc2C)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H27N5O/c1-14-4-2-3-5-18(14)26-15-8-12-25(13-9-15)19-16-6-10-22-11-7-17(16)23-20(21)24-19/h2-5,15,22H,6-13H2,1H3,(H2,21,23,24)
• InChIKey: TUQBIHFQOYTGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylphenoxy)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[4-(2-methylphenoxy)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[4-(2-methylphenoxy)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: 17.577665
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9447883
• LogD (pH = 7.4): 0.5124974
• Log P: 2.6844516
• 摩尔折射率: 105.871 cm^3
• 极化性: 39.335503 Å^3
• 极化表面积: 76.3 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.85
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 3