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

• ChemBase编号: 582126
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(noc1CN(c1c2c(ncn1)CCNCC2)C)c1ccncc1
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N7O/c1-24(17-13-4-8-19-9-5-14(13)20-11-21-17)10-15-22-16(23-25-15)12-2-6-18-7-3-12/h2-3,6-7,11,19H,4-5,8-10H2,1H3
• InChIKey: WRXAOFYYSBVKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]-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): -1.7584388
• LogD (pH = 7.4): -0.5564627
• Log P: 1.528291
• 摩尔折射率: 106.0091 cm^3
• 极化性: 35.46083 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: 0.67
• LOG S: -1.22
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 4