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

• ChemBase编号: 436904
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc(N(Cc2onc(c2)c2ccncc2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-13-22-17-6-10-21-9-5-16(17)19(23-13)25(2)12-15-11-18(24-26-15)14-3-7-20-8-4-14/h3-4,7-8,11,21H,5-6,9-10,12H2,1-2H3
• InChIKey: PYYXEFZPWHLXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N,2-dimethyl-N-[(3-pyridin-4-ylisoxazol-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1972344
• LogD (pH = 7.4): 0.039271366
• Log P: 2.1642811
• 摩尔折射率: 101.363 cm^3
• 极化性: 38.758377 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.11
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4