N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 584414
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: N1CCc2c(CC1)ncnc2N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C16H25N5O/c1-2-8-21(7-1)15-10-22-9-14(15)20-16-12-3-5-17-6-4-13(12)18-11-19-16/h11,14-15,17H,1-10H2,(H,18,19,20)/t14-,15-/m0/s1
• InChIKey: IYXXNZDYTQXHEL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3R*,4R*)-4-pyrrolidin-1-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: 17.518555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.357984
• LogD (pH = 7.4): -2.4918003
• Log P: 0.35916877
• 摩尔折射率: 87.9394 cm^3
• 极化性: 33.178455 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.19
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3