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

• ChemBase编号: 598913
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C16H25N5O2/c1-3-17-4-2-13-12(1)16(19-11-18-13)20-14-9-23-10-15(14)21-5-7-22-8-6-21/h11,14-15,17H,1-10H2,(H,18,19,20)/t14-,15-/m0/s1
• InChIKey: BXFMLVNGXUIUJS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.518362
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9150069
• LogD (pH = 7.4): -2.3576367
• Log P: -0.26512918
• 摩尔折射率: 89.4729 cm^3
• 极化性: 33.88692 Å^3
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -0.38
• 极化表面积: 71.54 Å^2
• 可自由旋转的化学键: 3