N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 656805
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)N(Cc1nc(no1)C)C
• Canonical SMILES: Cc1noc(n1)CN(c1nc(nc2c1CCNCC2)c1ccncc1)C
• InChI: InChI=1S/C18H21N7O/c1-12-21-16(26-24-12)11-25(2)18-14-5-9-20-10-6-15(14)22-17(23-18)13-3-7-19-8-4-13/h3-4,7-8,20H,5-6,9-11H2,1-2H3
• InChIKey: LCEFHUAKLHXIDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1649411
• LogD (pH = 7.4): 0.02224037
• Log P: 2.1284878
• 摩尔折射率: 110.6335 cm^3
• 极化性: 37.213642 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.06
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4