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

• ChemBase编号: 539189
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N(Cc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CN(c1nc(nc2c1CCNCC2)c1cccnc1)C
• InChI: InChI=1S/C18H21N7O/c1-12-21-16(24-26-12)11-25(2)18-14-5-8-19-9-6-15(14)22-17(23-18)13-4-3-7-20-10-13/h3-4,7,10,19H,5-6,8-9,11H2,1-2H3
• InChIKey: XZATZOOVJXWSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-pyridin-3-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): -1.166013
• LogD (pH = 7.4): 0.02747271
• Log P: 2.1284878
• 摩尔折射率: 110.6335 cm^3
• 极化性: 37.215874 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: 0.19
• LOG S: -2.23
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4