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

• ChemBase编号: 515378
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c2c(ncn1)CCN(Cc1cnccc1)CC2)NC1CC=CC1
• Canonical SMILES: C1=CCC(C1)Nc1ncnc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H23N5/c1-2-6-16(5-1)23-19-17-7-10-24(11-8-18(17)21-14-22-19)13-15-4-3-9-20-12-15/h1-4,9,12,14,16H,5-8,10-11,13H2,(H,21,22,23)
• InChIKey: WUTSKERAJYZQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.377853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84445
• LogD (pH = 7.4): 0.95430666
• Log P: 1.9163219
• 摩尔折射率: 99.2446 cm^3
• 极化性: 36.458046 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.03
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4