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

• ChemBase编号: 491499
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(nc2c(c1NCc1onc(c1)C)CCNCC2)c1cnccc1
• Canonical SMILES: Cc1noc(c1)CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-12-9-14(25-24-12)11-21-18-15-4-7-19-8-5-16(15)22-17(23-18)13-3-2-6-20-10-13/h2-3,6,9-10,19H,4-5,7-8,11H2,1H3,(H,21,22,23)
• InChIKey: COQHNZJMOQBRPD-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 17.676523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7779999
• LogD (pH = 7.4): -0.5874072
• Log P: 1.5184897
• 摩尔折射率: 107.7422 cm^3
• 极化性: 36.23868 Å^3
• 极化表面积: 88.76 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: 2
• Log P: 0.06
• LOG S: -2.01
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4