1-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one

• ChemBase编号: 637828
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(ncn1)CCN(C(=O)C=C(C)C)CC2)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1Nc1ncnc2c1CCN(CC2)C(=O)C=C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)11-19(25)24-9-7-16-18(8-10-24)21-13-22-20(16)23-17-6-4-5-15(17)12-26-3/h11,13,15,17H,4-10,12H2,1-3H3,(H,21,22,23)/t15-,17-/m1/s1
• InChIKey: WMBGGUAQNUBDKK-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one
• IUPAC传统名: 1-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-methylbut-2-en-1-one
• 别名: N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-7-(3-methylbut-2-enoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.862078
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9434019
• LogD (pH = 7.4): 1.9968767
• Log P: 1.9976039
• 摩尔折射率: 105.5994 cm^3
• 极化性: 39.339592 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5