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

• ChemBase编号: 484779
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c2c(nc1c1occc1)CCN(CC2)C)N(Cc1onc(c1)C)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2N(Cc1onc(c1)C)C)c1ccco1
• InChI: InChI=1S/C19H23N5O2/c1-13-11-14(26-22-13)12-24(3)19-15-6-8-23(2)9-7-16(15)20-18(21-19)17-5-4-10-25-17/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: HYBXLYFPRPAZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N,7-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N,7-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N,7-dimethyl-N-[(3-methylisoxazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.026258249
• LogD (pH = 7.4): 1.8136063
• Log P: 2.8616002
• 摩尔折射率: 111.8195 cm^3
• 极化性: 37.702366 Å^3
• 极化表面积: 71.43 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: 0
• Log P: 1.87
• LOG S: -2.37
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 4