2-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 704523
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(nc(cc1C(=O)NCC1CN(Cc2cc(O)ccc2)CC1)C)N
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H23N5O2/c1-12-7-16(22-18(19)21-12)17(25)20-9-14-5-6-23(11-14)10-13-3-2-4-15(24)8-13/h2-4,7-8,14,24H,5-6,9-11H2,1H3,(H,20,25)(H2,19,21,22)
• InChIKey: KSYOECFLXWEULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.468957
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7833475
• LogD (pH = 7.4): -0.021267887
• Log P: 0.75695133
• 摩尔折射率: 97.7261 cm^3
• 极化性: 36.335247 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.08
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5