N-(cyclopent-3-en-1-yl)-7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 646733
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c2c(ncn1)CCN(Cc1occc1)CC2)NC1CC=CC1
• Canonical SMILES: C1=CCC(C1)Nc1ncnc2c1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C18H22N4O/c1-2-5-14(4-1)21-18-16-7-9-22(12-15-6-3-11-23-15)10-8-17(16)19-13-20-18/h1-3,6,11,13-14H,4-5,7-10,12H2,(H,19,20,21)
• InChIKey: XPGGLZDRZRALJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-7-(furan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-7-(furan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-cyclopent-3-en-1-yl-7-(2-furylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.377838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48014912
• LogD (pH = 7.4): 1.2998414
• Log P: 2.194241
• 摩尔折射率: 93.7924 cm^3
• 极化性: 34.215454 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.8
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4