N-(1H-indol-4-ylmethyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 698031
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(cc(n1)C)NCc1c2c([nH]cc2)ccc1)N1CCOCC1
• Canonical SMILES: Cc1cc(NCc2cccc3c2cc[nH]3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H21N5O/c1-13-11-17(22-18(21-13)23-7-9-24-10-8-23)20-12-14-3-2-4-16-15(14)5-6-19-16/h2-6,11,19H,7-10,12H2,1H3,(H,20,21,22)
• InChIKey: NKWQRZSTUUJVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(1H-indol-4-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.340128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89440286
• LogD (pH = 7.4): 2.1843348
• Log P: 2.639906
• 摩尔折射率: 96.9693 cm^3
• 极化性: 36.54465 Å^3
• 极化表面积: 66.07 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.12
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4