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

• ChemBase编号: 821949
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(nc2c(c1NCCC1COCC1)CCNCC2)c1ncccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCC1COCC1)c1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-8-21-17(3-1)19-23-16-6-10-20-9-5-15(16)18(24-19)22-11-4-14-7-12-25-13-14/h1-3,8,14,20H,4-7,9-13H2,(H,22,23,24)
• InChIKey: FGTYCZYNHBRTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolan-3-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(oxolan-3-yl)ethyl]-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-2-yl-N-[2-(tetrahydrofuran-3-yl)ethyl]-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: 2
• LogD (pH = 5.5): -1.2978634
• LogD (pH = 7.4): -0.10839375
• Log P: 1.9827137
• 摩尔折射率: 110.1401 cm^3
• 极化性: 38.08093 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.98
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5