6-cyclopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 666754
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C1(c2cc(ncn2)NCC(N2CCOCC2)c2ccncc2)CC1
• Canonical SMILES: O1CCN(CC1)C(c1ccncc1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H23N5O/c1-2-14(1)16-11-18(22-13-21-16)20-12-17(15-3-5-19-6-4-15)23-7-9-24-10-8-23/h3-6,11,13-14,17H,1-2,7-10,12H2,(H,20,21,22)
• InChIKey: NGARVNNJHYITNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.462723
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3478486
• LogD (pH = 7.4): 1.3663427
• Log P: 1.3948493
• 摩尔折射率: 94.4398 cm^3
• 极化性: 35.621826 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: 0.16
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6