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

• ChemBase编号: 319318
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c2c(ncn1)CCNCC2)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H27N5O/c1-2-8-22(9-3-1)16-11-23-10-15(16)21-17-13-4-6-18-7-5-14(13)19-12-20-17/h12,15-16,18H,1-11H2,(H,19,20,21)/t15-,16-/m0/s1
• InChIKey: MDXIYOZFLYYCLK-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-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-(piperidin-1-yl)oxolan-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(3R*,4R*)-4-piperidin-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): -4.8018985
• LogD (pH = 7.4): -1.9472934
• Log P: 0.8037374
• 摩尔折射率: 92.5404 cm^3
• 极化性: 35.018303 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: 1.48
• LOG S: -1.77
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3