N-(oxolan-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 321784
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCC1OCCC1
• Canonical SMILES: n1ccc(cc1)c1nc(NCC2CCCO2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H23N5O/c1-2-14(24-11-1)12-21-18-15-5-9-20-10-6-16(15)22-17(23-18)13-3-7-19-8-4-13/h3-4,7-8,14,20H,1-2,5-6,9-12H2,(H,21,22,23)
• InChIKey: RSDAUWKDVMCNGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.376444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.72756
• LogD (pH = 7.4): -0.54253745
• Log P: 1.5698043
• 摩尔折射率: 105.4733 cm^3
• 极化性: 36.229836 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.9
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4