2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 590539
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(cc(nc1C)C(C)C)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nc(NCC(c2cccnc2)N2CCOCC2)cc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)17-11-19(23-15(3)22-17)21-13-18(16-5-4-6-20-12-16)24-7-9-25-10-8-24/h4-6,11-12,14,18H,7-10,13H2,1-3H3,(H,21,22,23)
• InChIKey: JJWFPVGUJFOIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.84366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5123998
• LogD (pH = 7.4): 2.2755044
• Log P: 2.38513
• 摩尔折射率: 100.8664 cm^3
• 极化性: 38.115242 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: 2.6
• LOG S: -1.6
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6