N-(cyclohex-1-en-1-ylmethyl)-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 490387
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(ncnc1CCN(Cc1nc(oc1)C)CC2)NCC1=CCCCC1
• Canonical SMILES: Cc1occ(n1)CN1CCc2c(CC1)ncnc2NCC1=CCCCC1
• InChI: InChI=1S/C20H27N5O/c1-15-24-17(13-26-15)12-25-9-7-18-19(8-10-25)22-14-23-20(18)21-11-16-5-3-2-4-6-16/h5,13-14H,2-4,6-12H2,1H3,(H,21,22,23)
• InChIKey: QQMHRVVUXBRMMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(cyclohex-1-en-1-ylmethyl)-7-[(2-methyl-1,3-oxazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.662582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43841308
• LogD (pH = 7.4): 1.8894093
• Log P: 2.0742996
• 摩尔折射率: 105.0176 cm^3
• 极化性: 38.779224 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.14
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5